<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-1.97358"
                        y3="-2.21984"
                        z3="0.07187"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.69017"
                        y3="0.53909"
                        z3="-0.9399"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.82298"
                        y3="0.53159"
                        z3="1.32873"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.16853"
                        y3="-1.41429"
                        z3="0.00208"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.89775"
                        y3="1.22088"
                        z3="0.2129"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.38811"
                        y3="-0.52495"
                        z3="-0.06746"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.68976"
                        y3="1.93927"
                        z3="0.06198"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.53453"
                        y3="0.49472"
                        z3="-0.12349"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03302"
                        y3="-0.32272"
                        z3="0.01864"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4619"
                        y3="0.99735"
                        z3="0.12713"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26781"
                        y3="-1.2393"
                        z3="0.09045"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6924"
                        y3="0.18301"
                        z3="0.19898"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.71689"
                        y3="-2.79055"
                        z3="-0.10995"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.37337"
                        y3="2.10377"
                        z3="0.14334"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.17656"
                        y3="0.61032"
                        z3="-0.04284"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.16799"
                        y3="0.43329"
                        z3="0.32467"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.19941"
                        y3="-0.81737"
                        z3="-0.23458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.12712"
                        y3="0.75259"
                        z3="-1.02733"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.39743"
                        y3="-3.00435"
                        z3="0.73305"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.28584"
                        y3="-2.90413"
                        z3="-1.04938"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.10879"
                        y3="-3.52856"
                        z3="-0.09948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.98361"
                        y3="3.1322"
                        z3="0.22585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.11125"
                        y3="1.3342"
                        z3="-0.10341"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.85646"
                        y3="-1.36105"
                        z3="-1.13687"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.95896"
                        y3="-1.45941"
                        z3="0.63565"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.29111"
                        y3="-0.68563"
                        z3="-0.29044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.6465"
                        y3="-0.13313"
                        z3="-0.6478"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.2782"
                        y3="0.88666"
                        z3="-2.10385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.40665"
                        y3="1.64506"
                        z3="-0.45865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C10H11N5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13869999999986</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/C10H11N5O3/c1-11-10-12-4-5-7(14-10)15(2)8(16)6(13-5)9(17)18-3/h4,11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,14,10,12,9,11,16,15,8,7,5,6,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29O1OO1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s4;s5s11;s4;s7s10;s6s7s8;s2s3s12;s8;s2;s13;s13;s13;s14;s8;s17;s17;s17;s18;s18;s18;/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-25501.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=000258127.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 13 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">11 16 18 16 9 11 13 10 12 9 15 14 15 15 17 23 10 14 12 16 19 20 21 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2083 1.3722 1.4554 1.2028 1.3925 1.4497 1.4857 1.3806 1.3072 1.3728 1.3824 1.3291 1.4192 1.3653 1.4751 1.0187 1.4424 1.4336 1.4883 1.5019 1.1043 1.1041 1.1075 1.1029 1.1079 1.1079 1.101 1.0947 1.0953 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">16 9 9 11 10 9 14 15 15 17 4 4 6 5 5 9 1 1 4 5 5 11 4 4 4 19 19 20 7 7 10 6 6 7 2 2 3 8 8 8 24 24 25 2 2 2 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">18 11 13 13 12 15 15 17 23 23 6 10 10 9 14 14 4 12 12 11 16 16 19 20 21 20 21 21 10 22 22 7 8 8 3 12 12 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.2571 121.3158 119.8608 118.8234 117.9997 116.1604 117.3967 121.8759 119.4836 118.6402 119.7734 118.1955 122.0311 122.8746 120.0327 117.0927 118.6758 127.591 113.7331 125.8805 117.6474 116.4647 110.4407 110.4644 109.9625 108.1814 108.8581 108.8848 122.2417 118.0342 119.7241 125.0774 119.7824 115.1402 123.7619 108.0345 128.2036 110.9971 111.0083 110.1388 106.7481 108.9254 108.929 109.2041 102.3098 109.9105 111.9849 111.004 112.0622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">18 18 16 16 16 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 10 10 15 15 9 9 15 15 14 14 17 17 23 23 15 15 15 23 23 23 4 4 6 6 5 5 9 9 1 1 4 4 5 5 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">16 16 18 18 18 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 12 12 9 9 15 15 14 14 15 15 15 15 15 15 17 17 17 17 17 17 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">3 12 27 28 29 6 10 6 10 1 12 1 12 19 20 21 19 20 21 9 14 11 16 4 10 7 8 10 22 6 8 6 7 6 7 24 25 26 24 25 26 5 14 5 14 7 22 7 22 5 16 5 16 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-1.4094 178.5721 -65.8225 175.3771 56.1724 -179.9734 0.0224 -0.0616 179.9341 -179.9924 -0.1067 0.0949 179.9807 59.3909 -60.2466 179.548 -120.6951 119.6674 -0.538 0.248 -179.7774 -0.3603 178.618 -179.9385 0.0659 -0.0498 179.9791 -0.0291 179.9595 0.032 -179.9958 -0.1364 179.8898 -179.9012 0.125 59.0722 -59.4848 179.7878 -121.161 120.282 -0.4454 -0.0851 179.9395 179.9105 -0.0648 -179.9307 0.0808 0.0454 -179.9431 -179.8349 1.176 0.2916 -178.6975 92.468 -87.5516 -88.4567 91.5237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8515 NPrTT= 44367 LenC2= 7442 LenP2D= 24450.</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= 202 RedAO= T EigKep= 1.05D-03 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 13 out of a maximum of 146</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="81">0.00116 0.00334 0.00606 0.00698 0.01058 0.01164 0.01243 0.01592 0.01636 0.01753 0.01773 0.01860 0.02019 0.02054 0.02120 0.02152 0.02491 0.04182 0.04511 0.05494 0.07235 0.07408 0.07418 0.07608 0.10199 0.10625 0.14101 0.15140 0.15915 0.16000 0.16000 0.16006 0.16016 0.16036 0.16041 0.16176 0.16251 0.18184 0.21456 0.22337 0.23447 0.24545 0.24994 0.24998 0.24999 0.25010 0.25047 0.25083 0.25410 0.26017 0.27043 0.32156 0.32694 0.32829 0.32839 0.33004 0.33213 0.33231 0.33397 0.33570 0.34073 0.34105 0.34223 0.34290 0.35072 0.36742 0.37712 0.39079 0.39694 0.42285 0.44262 0.44723 0.46751 0.48072 0.48585 0.49133 0.52396 0.57783 0.62090 0.85050 1.01666</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.73315824D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00114693 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000141 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">2.38801 2.62092 2.80564 2.36039 2.62927 2.71748 2.79630 2.62129 2.50968 2.57107 2.59198 2.54591 2.63861 2.58159 2.76784 1.92913 2.71837 2.69372 2.80905 2.85331 2.08227 2.08258 2.07787 2.06938 2.08752 2.08774 2.08188 2.08356 2.07563 2.08409 2.01897 2.12149 2.09216 2.06937 2.05392 2.01951 2.01994 2.15916 2.01100 2.11303 2.07521 2.06613 2.14184 2.14419 2.11376 2.02519 2.11703 2.17004 1.99594 2.18376 2.05446 2.04427 1.91841 1.91856 1.87239 1.89075 1.93144 1.93251 2.14893 2.05706 2.07719 2.21096 2.06386 2.00837 2.17287 1.92261 2.18749 1.93730 1.93805 1.90068 1.87740 1.90508 1.90484 1.91668 1.82656 1.92260 1.94159 1.91096 1.94409 -0.06352 3.09938 -1.06615 3.13144 1.03990 3.13231 -0.00550 0.01083 -3.12698 -3.08774 0.03463 0.03400 -3.12682 1.01206 -1.06759 3.11314 -2.11002 2.09351 -0.00894 0.00439 3.13587 0.03023 3.13035 -3.13512 0.00251 0.00010 3.14088 0.00136 -3.14088 -0.00202 3.14037 0.00039 3.14126 -3.13870 0.00218 1.03987 -1.04769 3.13761 -2.10437 2.09126 -0.00663 -0.01660 3.13462 3.12893 -0.00303 -3.13120 0.01106 0.00094 -3.13999 3.07242 -0.02792 -0.04928 3.13356 1.99389 -1.12618 -1.18582 1.97730</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">0.00005 -0.00010 0.00002 0.00009 0.00009 -0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00015 0.00013 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00004 -0.00027 -0.00027 -0.00029 -0.00007 0.00002 -0.00008 0.00001 0.00004 0.00000 0.00005 0.00001 0.00008 0.00010 0.00008 0.00007 0.00009 0.00007 0.00001 -0.00003 0.00002 -0.00005 0.00012 0.00002 -0.00019 0.00041 -0.00007 -0.00009 0.00021 -0.00037 -0.00026 0.00027 -0.00029 0.00024 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00007 0.00010 -0.00004 -0.00002 -0.00007 -0.00005 -0.00006 0.00001 -0.00002 0.00005 0.00053 0.00054 0.00046 0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">0.00000 -0.00011 0.00000 -0.00003 0.00006 -0.00004 0.00000 -0.00002 0.00010 -0.00001 -0.00005 -0.00005 0.00003 -0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00019 0.00015 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00010 0.00006 0.00002 -0.00008 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00007 0.00000 -0.00004 0.00004 0.00005 -0.00001 -0.00004 -0.00018 0.00022 -0.00004 -0.00005 -0.00023 0.00029 0.00007 -0.00001 -0.00006 0.00006 -0.00011 0.00005 0.00001 0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00014 0.00002 -0.00016 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00024 -0.00006 0.00017 -0.00010 0.00012 0.00010 0.00012 0.00011 -0.00427 -0.00400 -0.00417 -0.00012 -0.00007 0.00017 0.00023 0.00033 0.00022 0.00004 -0.00007 0.00107 0.00096 0.00094 0.00135 0.00124 0.00123 0.00004 0.00000 0.00014 0.00060 0.00007 0.00001 -0.00005 0.00013 -0.00001 -0.00004 0.00004 -0.00013 -0.00006 0.00010 -0.00004 0.00012 -0.00011 -0.00008 -0.00010 -0.00013 -0.00010 -0.00012 -0.00008 -0.00004 -0.00002 0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00038 -0.00083 -0.00027 -0.00071 0.00043 0.00041 0.00085 0.00083</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">0.00001 -0.00008 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00005 0.00013 -0.00001 -0.00006 -0.00005 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00005 0.00012 0.00009 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00008 0.00006 0.00001 -0.00008 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00004 0.00003 0.00005 -0.00001 -0.00004 -0.00019 0.00022 -0.00002 -0.00006 -0.00028 0.00036 0.00006 -0.00003 -0.00005 0.00005 -0.00010 0.00007 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00010 0.00006 -0.00016 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00023 -0.00006 0.00017 -0.00010 0.00009 0.00011 0.00015 0.00014 -0.00453 -0.00427 -0.00446 -0.00019 -0.00004 0.00009 0.00024 0.00036 0.00022 0.00009 -0.00006 0.00115 0.00106 0.00103 0.00142 0.00133 0.00130 0.00005 -0.00002 0.00016 0.00054 0.00019 0.00004 -0.00023 0.00054 -0.00007 -0.00013 0.00025 -0.00050 -0.00032 0.00037 -0.00033 0.00036 -0.00013 -0.00010 -0.00012 -0.00012 -0.00009 -0.00011 -0.00011 -0.00004 0.00004 0.00011 -0.00003 0.00003 -0.00009 -0.00004 -0.00044 -0.00082 -0.00029 -0.00066 0.00096 0.00095 0.00131 0.00130</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">2.38802 2.62084 2.80563 2.36036 2.62929 2.71747 2.79631 2.62123 2.50982 2.57106 2.59192 2.54586 2.63865 2.58154 2.76784 1.92911 2.71837 2.69377 2.80916 2.85341 2.08228 2.08255 2.07788 2.06938 2.08752 2.08774 2.08188 2.08359 2.07563 2.08410 2.01905 2.12155 2.09218 2.06929 2.05393 2.01951 2.01995 2.15914 2.01106 2.11298 2.07522 2.06609 2.14186 2.14424 2.11375 2.02515 2.11683 2.17026 1.99592 2.18370 2.05418 2.04462 1.91847 1.91853 1.87233 1.89080 1.93134 1.93258 2.14894 2.05710 2.07714 2.21095 2.06385 2.00838 2.17297 1.92267 2.18733 1.93731 1.93805 1.90068 1.87738 1.90508 1.90484 1.91645 1.82650 1.92277 1.94149 1.91105 1.94420 -0.06337 3.09952 -1.07069 3.12717 1.03545 3.13212 -0.00554 0.01092 -3.12674 -3.08738 0.03484 0.03409 -3.12688 1.01321 -1.06653 3.11417 -2.10860 2.09485 -0.00764 0.00444 3.13585 0.03039 3.13089 -3.13493 0.00255 -0.00014 3.14141 0.00129 -3.14101 -0.00176 3.13987 0.00007 -3.14156 -3.13902 0.00253 1.03974 -1.04779 3.13748 -2.10449 2.09116 -0.00675 -0.01671 3.13458 3.12897 -0.00292 -3.13122 0.01109 0.00085 -3.14003 3.07197 -0.02874 -0.04957 3.13291 1.99485 -1.12523 -1.18451 1.97860</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">0.000154 0.000028 0.005376 0.001147</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">-2.920813e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 13 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">11 16 18 16 9 11 13 10 12 9 15 14 15 15 17 23 10 14 12 16 19 20 21 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2637 1.3869 1.4847 1.2491 1.3913 1.438 1.4797 1.3871 1.3281 1.3606 1.3716 1.3472 1.3963 1.3661 1.4647 1.0209 1.4385 1.4255 1.4865 1.5099 1.1019 1.1021 1.0996 1.0951 1.1047 1.1048 1.1017 1.1026 1.0984 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">16 9 9 11 10 9 14 15 15 17 4 4 6 5 5 9 1 1 4 5 5 11 4 4 4 19 19 20 7 7 10 6 6 7 2 2 3 8 8 8 24 24 25 2 2 2 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">18 11 13 13 12 15 15 17 23 23 6 10 10 9 14 14 4 12 12 11 16 16 19 20 21 20 21 21 10 22 22 7 8 8 3 12 12 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">115.6786 121.5522 119.8721 118.5659 117.6811 115.7092 115.7339 123.7106 115.2217 121.0676 118.9006 118.3807 122.7183 122.8532 121.1097 116.0348 121.2966 124.3344 114.359 125.1201 117.712 117.1278 109.9168 109.9253 107.2799 108.3321 110.6634 110.7244 123.1247 117.8609 119.0144 126.6787 118.2502 115.0711 124.4962 110.1576 125.3339 110.9993 111.042 108.9009 107.5673 109.153 109.139 109.8179 104.6541 110.1568 111.245 109.4899 111.3882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">18 18 16 16 16 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 10 10 15 15 9 9 15 15 14 14 17 17 23 23 15 15 15 23 23 23 4 4 6 6 5 5 9 9 1 1 4 4 5 5 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 16 18 18 18 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 12 12 9 9 15 15 14 14 15 15 15 15 15 15 17 17 17 17 17 17 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 12 27 28 29 6 10 6 10 1 12 1 12 19 20 21 19 20 21 9 14 11 16 4 10 7 8 10 22 6 8 6 7 6 7 24 25 26 24 25 26 5 14 5 14 7 22 7 22 5 16 5 16 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-3.6395 177.5813 -61.0862 179.4185 59.5821 179.4682 -0.3149 0.6204 -179.1627 -176.9145 1.9839 1.9479 -179.1536 57.9867 -61.1685 178.3698 -120.8954 119.9494 -0.5123 0.2517 179.6723 1.732 179.3558 -179.6292 0.144 0.0055 179.9589 0.0781 -179.9593 -0.1155 179.9298 0.0223 -180.019 -179.8341 0.1247 59.5802 -60.0279 179.7716 -120.5715 119.8203 -0.3801 -0.9514 179.6007 179.2743 -0.1736 -179.4043 0.6335 0.054 -179.9082 176.0365 -1.5999 -2.8237 179.54 114.2414 -64.5252 -67.9424</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.973579"
                                 y3="-2.219841"
                                 z3="0.071868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.690167"
                                 y3="0.539087"
                                 z3="-0.939895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.822981"
                                 y3="0.531589"
                                 z3="1.328728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.168531"
                                 y3="-1.414285"
                                 z3="0.002081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.897747"
                                 y3="1.220883"
                                 z3="0.212903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.388108"
                                 y3="-0.524954"
                                 z3="-0.067455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.689757"
                                 y3="1.939271"
                                 z3="0.06198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.534532"
                                 y3="0.494718"
                                 z3="-0.123488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.033018"
                                 y3="-0.322717"
                                 z3="0.018635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.461904"
                                 y3="0.99735"
                                 z3="0.127134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.267805"
                                 y3="-1.239296"
                                 z3="0.09045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.692403"
                                 y3="0.183005"
                                 z3="0.198978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.71689"
                                 y3="-2.790554"
                                 z3="-0.109947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.373373"
                                 y3="2.103768"
                                 z3="0.143337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.176561"
                                 y3="0.610317"
                                 z3="-0.04284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.167992"
                                 y3="0.433294"
                                 z3="0.324665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.199408"
                                 y3="-0.817369"
                                 z3="-0.234578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.127122"
                                 y3="0.752586"
                                 z3="-1.027333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.397433"
                                 y3="-3.004355"
                                 z3="0.733047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.28584"
                                 y3="-2.90413"
                                 z3="-1.04938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.108793"
                                 y3="-3.528559"
                                 z3="-0.09948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.983611"
                                 y3="3.1322"
                                 z3="0.225854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.111253"
                                 y3="1.334196"
                                 z3="-0.10341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.856456"
                                 y3="-1.361052"
                                 z3="-1.136874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.958959"
                                 y3="-1.45941"
                                 z3="0.635653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.291109"
                                 y3="-0.685625"
                                 z3="-0.290439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.646499"
                                 y3="-0.13313"
                                 z3="-0.647797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.278203"
                                 y3="0.886656"
                                 z3="-2.103845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.406649"
                                 y3="1.645058"
                                 z3="-0.458652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O3/c1-11-10-12-4-5-7(14-10)15(2)8(16)6(13-5)9(17)18-3/h4,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,14,10,12,9,11,16,15,8,7,5,6,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29O1OO1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s4;s5s11;s4;s7s10;s6s7s8;s2s3s12;s8;s2;s13;s13;s13;s14;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9825430 0.2245819 0.1922002</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13243 0.85923 0.97330 0.82888 1.23254 1.15184 1.03187 0.34752 0.26453 0.35912 1.13238 0.85929 0.95517 0.86828 1.04730 1.24660 1.13912 0.22576 0.46587 0.30008 1.13247 0.85919 0.97811 0.83677 1.23076 1.01729 1.15641 0.33460 0.35788 0.27287 1.15928 0.83089 0.82999 0.73928 0.97930 0.96719 1.11284 0.05560 0.10296 0.41813 1.15974 0.83025 0.89066 0.74858 0.96616 1.15868 0.80951 -0.09804 0.17972 0.25622 1.15965 0.83040 0.87453 0.75048 0.93259 1.09586 0.92484 -0.02309 0.21909 0.32811 1.15974 0.83037 0.88650 0.73054 1.03207 1.02374 0.87520 0.06047 0.14206 0.30339 1.15910 0.83123 0.82339 0.70225 0.96019 0.98255 1.17625 0.12173 0.10507 0.45445 1.17437 0.81403 0.77641 0.24324 0.87676 0.89335 0.79041 -0.07430 0.10828 0.18960 1.17419 0.81413 0.75482 0.34383 0.86678 0.91000 0.86600 -0.00164 0.00969 0.24202 1.17446 0.81396 0.79194 0.21233 0.82899 0.92225 0.77418 0.10926 0.08423 0.15758 1.17428 0.81393 0.76557 0.43865 0.91013 0.88134 0.81373 -0.05113 0.11881 0.23614 1.17423 0.81438 0.73424 0.70909 0.95543 0.77272 0.96160 0.17950 0.11030 0.21441 1.17445 0.81399 0.77240 0.55482 0.88314 0.97450 0.71635 0.10591 0.16979 0.19031 1.17445 0.81434 0.78245 0.27147 0.86671 0.86719 0.78489 0.00026 0.23757 0.19284 1.17450 0.81377 0.80355 0.25156 0.91867 0.74996 0.82383 0.09552 0.17605 0.05420 1.17425 0.81443 0.73488 0.68912 0.91518 0.80398 0.96424 0.18356 0.09869 0.22800 1.17433 0.81434 0.75493 0.66058 0.68670 0.97889 0.98399 0.05154 0.19130 0.19800 0.50712 0.24113 0.50731 0.24170 0.50028 0.22510 0.50801 0.22453 0.48770 0.17315 0.50717 0.24253 0.50721 0.24249 0.51188 0.26917 0.51329 0.24143 0.51491 0.25118 0.51284 0.24389</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4147 -0.7740 -2.0416</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8383</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.8439 -104.8179 -107.2658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2003 8.5919 -1.0988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.1320 -8.8420 -11.2900 -9.2003 8.5919 -1.0988</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.0641 -4.8875 -1.2483 7.5074 17.3074 -54.4843 2.6151 -4.4129 0.5222 6.9453</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4069.7085 -1207.0703 -264.1096 -36.3215 180.6780 -35.1452 -3.8208 12.8488 -15.3686 -1155.0770 -1017.1447 -252.6623 -39.2009 -3.9076 9.5434</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="-2.050554"
                                 y3="-2.091755"
                                 z3="0.005116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.757336"
                                 y3="0.298141"
                                 z3="-0.961667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.730405"
                                 y3="1.040706"
                                 z3="1.250544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.172844"
                                 y3="-1.314906"
                                 z3="-0.071017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.828598"
                                 y3="1.337365"
                                 z3="0.248841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.398711"
                                 y3="-0.501148"
                                 z3="-0.073315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.818679"
                                 y3="1.922348"
                                 z3="0.189779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.568053"
                                 y3="0.401626"
                                 z3="-0.05429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.064149"
                                 y3="-0.249503"
                                 z3="0.008635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.531906"
                                 y3="1.07593"
                                 z3="0.17961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.248361"
                                 y3="-1.115462"
                                 z3="0.020236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.660472"
                                 y3="0.30626"
                                 z3="0.156274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.685127"
                                 y3="-2.694208"
                                 z3="-0.228235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.489383"
                                 y3="2.128568"
                                 z3="0.26393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.217777"
                                 y3="0.595036"
                                 z3="0.020694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.14106"
                                 y3="0.5883"
                                 z3="0.246468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.192632"
                                 y3="-0.911487"
                                 z3="-0.230111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.230611"
                                 y3="0.47925"
                                 z3="-0.992192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.358363"
                                 y3="-2.942187"
                                 z3="0.608079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.25431"
                                 y3="-2.778597"
                                 z3="-1.168147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.184861"
                                 y3="-3.366557"
                                 z3="-0.238478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.137655"
                                 y3="3.157185"
                                 z3="0.395876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.1337"
                                 y3="1.247862"
                                 z3="0.023582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.85511"
                                 y3="-1.388031"
                                 z3="-1.167807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.930864"
                                 y3="-1.589832"
                                 z3="0.60168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.286545"
                                 y3="-0.784913"
                                 z3="-0.262373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.704948"
                                 y3="-0.190969"
                                 z3="-0.256339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.521945"
                                 y3="0.214393"
                                 z3="-2.017573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.489852"
                                 y3="1.525285"
                                 z3="-0.757901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O3/c1-11-10-12-4-5-7(14-10)15(2)8(16)6(13-5)9(17)18-3/h4,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,14,10,12,9,11,16,15,8,7,5,6,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29O1OO1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s4;s5s11;s4;s7s10;s6s7s8;s2s3s12;s8;s2;s13;s13;s13;s14;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.091825 0.000000 3.766338 2.333668 0.000000 2.356436 4.340679 4.746660 0.000000 3.648485 3.335089 3.084137 2.853022 0.000000 4.725690 6.270961 6.457242 2.369956 3.728195 0.000000 6.313205 6.870797 6.692759 4.189066 3.694364 2.473646 0.000000 7.072937 8.375330 8.424691 4.718541 5.485557 2.349768 2.330767 0.000000 3.618740 4.948547 5.118078 1.391349 2.481600 1.360550 2.797879 3.564446 0.000000 4.090694 4.506115 4.394934 2.430604 1.387124 2.456848 2.438413 4.098765 1.438501 0.000000 1.263682 3.042591 3.510450 1.438030 2.498964 3.699631 5.079159 6.011471 2.469357 2.827888 0.000000 2.434233 2.376278 2.453867 2.457821 1.328067 4.145067 4.761896 6.232813 2.784641 2.323674 1.486483 0.000000 2.810935 5.406252 5.969363 1.479739 4.332730 2.787451 5.102879 4.969061 2.485226 3.795228 2.508497 3.827857 0.000000 5.514460 5.690397 5.422457 3.701753 2.449340 2.802858 1.347238 3.544262 2.429243 1.425454 4.251865 3.640602 4.914084 0.000000 5.913916 7.050205 7.070247 3.595540 4.120226 1.371614 1.396291 1.366116 2.313332 2.733206 4.782489 4.888669 4.158775 2.323409 0.000000 2.903472 1.386931 1.249067 3.834703 2.430758 5.654929 6.107486 7.717236 4.294445 3.705798 2.556617 1.509908 5.063587 4.879932 6.362848 0.000000 7.342487 9.060922 9.253324 5.038485 6.445304 2.828243 3.720563 1.464678 4.188030 5.083312 6.449083 6.971172 4.847236 4.816644 2.496511 8.480974 0.000000 4.209211 1.484679 2.756033 5.767572 4.653412 7.746746 8.262606 9.843755 6.415352 5.910648 4.407542 3.754304 6.756510 7.032526 8.509678 2.431542 10.543193 0.000000 3.564760 6.255734 6.493978 2.124775 4.819379 2.739579 5.096195 4.682086 2.774246 4.124546 3.236896 4.457566 1.101890 5.084108 4.039107 5.730611 4.419041 7.594845 0.000000 3.573573 5.884348 6.729378 2.125007 4.825713 2.774002 5.137130 4.726034 2.795942 4.146769 3.231352 4.445940 1.102055 5.117262 4.080435 5.714578 4.458295 7.259389 1.786776 0.000000 2.272723 5.168713 5.849105 2.089322 4.772710 3.861695 6.097309 6.068222 3.367063 4.519318 2.503077 3.977793 1.099562 5.766446 5.228703 4.961368 5.911418 6.388890 1.810604 1.811406 0.000000 6.153759 5.829065 5.376612 4.598744 2.683191 3.897922 2.095981 4.423051 3.429414 2.178377 4.908125 4.001837 5.901957 1.095069 3.321487 4.992885 5.778304 7.046481 6.107052 6.139486 6.686603 0.000000 7.922556 8.995733 8.951017 5.584516 5.967223 3.247859 2.416997 1.020850 4.336308 4.607647 6.805587 6.860393 5.949213 3.756920 2.024092 8.303996 2.175000 10.442294 5.670213 5.716840 7.046178 4.444377 0.000000 7.039828 8.778377 9.244364 4.809565 6.460589 2.831673 4.116880 2.127251 4.129364 5.155262 6.223994 6.861240 4.469637 5.073899 2.833010 8.357320 1.104666 10.258624 4.218580 3.859979 5.493590 6.076476 2.906020 0.000000 7.024814 9.027365 9.075149 4.813197 6.470269 2.837719 4.119029 2.127871 4.135175 5.160935 6.224623 6.873082 4.464828 5.077830 2.836522 8.368177 1.104785 10.491764 3.819905 4.250000 5.480261 6.079881 2.903075 1.782567 0.000000 8.443140 10.126281 10.293740 6.139613 7.442490 3.902758 4.422646 2.098663 5.256760 6.064152 7.547446 8.032496 5.917977 5.637208 3.376643 9.540669 1.101683 11.609290 5.449633 5.488041 6.967392 6.518013 2.354356 1.797934 1.797874 0.000000 4.127462 2.128358 2.772460 5.987154 5.135153 8.111658 8.793028 10.292062 6.774534 6.379140 4.559862 4.095763 6.862948 7.576894 8.961561 2.726462 10.921405 1.102573 7.629336 7.480540 6.368362 7.645700 10.937315 10.666703 10.761668 12.006194 0.000000 4.632509 2.058104 3.817459 6.209545 5.331529 8.187119 8.795198 10.280933 6.906326 6.497613 4.917793 4.432271 7.084450 7.617614 8.982325 3.306705 10.920842 1.098375 8.012283 7.456349 6.668796 7.670400 10.898492 10.534379 10.925975 11.979973 1.816522 0.000000 5.049153 2.132842 2.713729 6.372176 4.772435 8.173403 8.371825 10.144907 6.833182 6.110845 5.056608 4.121395 7.497669 7.079394 8.791723 2.720942 10.969590 1.102855 8.289889 8.010957 7.234836 6.922294 10.655869 10.755170 10.961010 12.011082 1.800933 1.818307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0111133 0.2218196 0.1899778</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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8515 NPrTT= 44367 LenC2= 7427 LenP2D= 24428.</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= 202 RedAO= T EigKep= 1.04D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 193 193 193 194 194 MxSgAt= 29 MxSgA2= 29.</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">-885.672561740619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.698126314435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025564573816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.792446751065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094320436630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.898911412932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.893535338133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.931235234639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.032323821707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.918235202485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013000032154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.954765319363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036530116878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.994679017764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039913698401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995677089264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000998071500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995863961873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186872609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995872443788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008481914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995875178662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002734875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990115635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114936973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995988766550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001349085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990642626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001876076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990638730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990660617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990661250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990661425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990661467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.995990661465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-885.995990661</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.825271136514e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.647933760096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590509392999e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   939524096 MDV=   729183897</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183897 LenY=   729142652</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.13030066e+00 -3.04514110e-01 -8.03246393e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056277214 -0.057045897 -0.000218835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011177620 -0.001461916 -0.012855583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033657415 0.005249536 0.062430740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009160118 0.002635723 -0.000522240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008739540 0.012255387 0.000916351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003713507 0.004626648 0.000106404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025820445 -0.008722930 -0.001864819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003855755 -0.015555311 -0.001113677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006985301 0.006237740 0.000098480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005401852 0.003783436 -0.000028141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051986568 0.049670380 0.000203127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008973541 -0.015028527 0.003197972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403566 -0.004561194 -0.000087956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012586499 -0.005905313 0.000182507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018902268 0.012777642 0.001676049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032304400 -0.007362077 -0.047935561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003958844 -0.002488102 0.000034001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003092508 0.001055519 -0.008024029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057905 0.002454189 -0.000883430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120693 0.002237041 0.000995729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000296344 0.007811559 0.000380265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000418164 -0.005153980 -0.000307763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005918373 0.004503470 0.000582708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430901 0.001765671 0.001080095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324290 0.001812831 -0.000886833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039384 0.002360816 0.000140124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005631606 -0.002462903 0.001771114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006800900 0.000957333 -0.001464242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004435474 0.003553228 0.002397445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062430740</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016356897</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">-886.008276787992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008410425587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133637595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008406810553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003615035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008412005157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005194605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478228615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066223458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008477819046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000409569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478487489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000668443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478514630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478571803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478573480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478573682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478573703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008478573733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-886.008478574</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.821473476123e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.640695130487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.587111244395e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   939524096 MDV=   729183897</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183897 LenY=   729142652</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=  20503 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="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-18.809390 -18.764949 -18.757188 -14.082517 -14.052166 -14.038538 -14.022876 -14.022457 -10.034306 -10.027612 -10.026826 -10.015353 -9.974144 -9.968326 -9.964098 -9.948640 -9.948278 -9.938642 -1.012135 -0.978534 -0.951821 -0.934167 -0.915050 -0.884153 -0.863259 -0.832266 -0.736599 -0.692167 -0.680758 -0.661299 -0.640201 -0.616582 -0.584423 -0.563267 -0.530455 -0.522336 -0.496827 -0.476483 -0.456377 -0.452144 -0.444533 -0.429250 -0.424572 -0.417724 -0.408894 -0.397700 -0.391701 -0.382656 -0.375868 -0.373116 -0.372239 -0.359936 -0.346939 -0.338638 -0.322693 -0.306711 -0.289949 -0.287206 -0.265851 -0.256516 -0.241201 -0.234726 -0.224064 -0.212850 -0.209036 -0.117887 -0.080986 -0.054469 -0.047058 0.010440 0.046918 0.050163 0.069291 0.079541 0.087483 0.092806 0.098553 0.101483 0.114540 0.130956 0.144740 0.154213 0.159409 0.159931 0.166595 0.167417 0.171135 0.176708 0.182253 0.184724 0.198917 0.207041 0.222304 0.223152 0.231654 0.239064 0.244803 0.252546 0.253562 0.260100 0.267513 0.272865 0.280987 0.282737 0.291687 0.296830 0.303299 0.310319 0.317994 0.328855 0.331697 0.342076 0.346976 0.363426 0.368871 0.377595 0.387044 0.399401 0.412931 0.418039 0.429139 0.442678 0.462305 0.471399 0.478517 0.493528 0.506010 0.512534 0.530990 0.538308 0.542239 0.553870 0.567957 0.610171 0.621588 0.627448 0.635056 0.644544 0.654756 0.666288 0.693983 0.705450 0.716297 0.735582 0.753825 0.777125 0.784867 0.795131 0.816272 0.823057 0.846669 0.852692 0.867535 0.876452 0.891665 0.911911 0.919229 0.937226 0.950974 0.979652 1.010551 1.021764 1.032135 1.040000 1.058123 1.066530 1.069024 1.069982 1.113271 1.115753 1.152715 1.170777 1.182289 1.232752 1.262272 1.265847 1.357007 1.403337 1.453367 1.474093 1.543749 1.646936 1.679813 1.720318 22.300335 22.372569 22.433378 22.500217 22.520593 22.529719 22.547282 22.569432 22.614251 22.666076 31.447590 31.476645 31.511213 31.528002 31.553404 41.492972 41.524856 41.552206</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.115973 29.117036 29.117086 22.044728 22.045668 22.045250 22.044897 22.046012 15.955612 15.957400 15.956491 15.954374 15.952856 15.953999 15.952647 15.958191 15.958562 15.956882 2.482815 2.252665 1.979691 2.818330 2.078441 2.040387 1.935142 2.149713 1.840179 1.685802 1.564090 1.674802 1.823372 1.749414 1.662784 1.680393 1.602232 1.580425 1.778683 1.758924 1.593824 1.146608 1.604506 1.591261 1.150038 1.431785 1.997765 1.423769 1.121253 1.984250 1.637288 1.193762 1.338124 1.597624 1.598042 1.483423 1.446744 2.181760 1.979998 1.509738 2.074098 2.287658 1.915915 2.427509 2.135402 1.986316 1.963267 1.952806 1.898994 2.026306 2.239927 2.256783 1.381774 2.016270 1.614056 1.561451 2.138796 1.444353 1.311325 1.264602 1.631323 1.835063 1.763068 2.158792 1.198496 1.181692 1.639485 1.176412 1.840437 1.633764 1.716672 1.514893 1.326886 1.869134 1.608619 1.388791 1.561801 1.932338 1.704302 1.280996 1.806724 1.901085 1.744484 1.947933 2.147246 1.658121 1.540426 1.854525 1.996942 1.990540 2.129412 1.999581 1.535500 1.800043 1.865213 2.190834 2.063916 1.898213 2.129620 1.552693 1.669291 2.674967 2.099645 2.827761 2.096155 2.720128 2.174944 2.339617 3.015933 2.716239 2.165141 2.642327 2.078951 2.129705 3.575190 2.162864 2.620077 2.250125 2.257252 2.049423 2.292935 2.176594 2.588174 2.312864 2.216749 2.406338 2.336450 2.515907 2.596684 2.778539 2.616447 2.620076 2.973397 2.812531 2.937814 2.981549 2.717399 2.599904 2.575958 2.808505 2.867120 2.600523 2.927913 2.651241 2.563520 2.510439 2.587880 2.688012 2.644353 2.556312 2.670250 2.831398 2.773611 2.764236 2.830621 3.018859 3.029017 3.060984 3.499609 3.908677 4.050673 4.063915 4.268588 5.101276 5.194927 5.272215 57.408433 57.418388 57.401178 57.392836 57.392852 57.398533 57.393439 57.402777 57.384931 57.391185 80.070770 80.071115 80.071960 80.067950 80.070563 105.850176 105.843929 105.842287</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.821473476123D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2801.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T10:41:28.000+01:00</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.181257 -0.239836 -0.176354 -0.195450 0.098525 -0.092444 -0.044076 -0.316198 0.207852 0.020170 0.130821 -0.101457 -0.625900 -0.355676 0.007826 0.138396 -0.606314 -0.494607 0.251752 0.250996 0.274612 0.267467 0.339149 0.250293 0.250299 0.218950 0.245282 0.233909 0.243271</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="60">-14.03854 -14.02288 -14.02246 -10.03431 -10.02761 -10.02683 -10.01535 -9.97414 -9.96833 -9.96410 -9.94864 -9.94828 -9.93864 -1.01213 -0.97853 -0.95182 -0.93417 -0.91505 -0.88415 -0.86326 -0.83227 -0.73660 -0.69217 -0.68076 -0.66130 -0.64020 -0.61658 -0.58442 -0.56327 -0.53046 -0.52234 -0.49683 -0.47648 -0.45638 -0.45214 -0.44453 -0.42925 -0.42457 -0.41772 -0.40889 -0.39770 -0.39170 -0.38266 -0.37587 -0.37312 -0.37224 -0.35994 -0.34694 -0.33864 -0.32269 -0.30671 -0.28995 -0.28721 -0.26585 -0.25652 -0.24120 -0.23473 -0.22406 -0.21285 -0.20904</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.11789 -0.08099 -0.05447 -0.04706 0.01044 0.04692 0.05016 0.06929 0.07954 0.08748 0.09281 0.09855 0.10148 0.11454 0.13096 0.14474 0.15421 0.15941 0.15993 0.16659 0.16742 0.17113 0.17671 0.18225 0.18472 0.19892 0.20704 0.22230 0.22315 0.23165 0.23906 0.24480 0.25255 0.25356 0.26010 0.26751 0.27287 0.28099 0.28274 0.29169 0.29683 0.30330 0.31032 0.31799 0.32886 0.33170 0.34208 0.34698 0.36343 0.36887 0.37759 0.38704 0.39940 0.41293 0.41804 0.42914 0.44268 0.46230 0.47140 0.47852 0.49353 0.50601 0.51253 0.53099 0.53831 0.54224 0.55387 0.56796 0.61017 0.62159 0.62745 0.63506 0.64454 0.65476 0.66629 0.69398 0.70545 0.71630 0.73558 0.75382 0.77712 0.78487 0.79513 0.81627 0.82306 0.84667 0.85269 0.86754 0.87645 0.89166 0.91191 0.91923 0.93723 0.95097 0.97965 1.01055 1.02176 1.03214 1.04000 1.05812 1.06653 1.06902 1.06998 1.11327 1.11575 1.15271 1.17078 1.18229 1.23275 1.26227 1.26585 1.35701 1.40334 1.45337 1.47409 1.54375 1.64694 1.67981 1.72032 22.30033 22.37257 22.43338 22.50022 22.52059 22.52972 22.54728 22.56943 22.61425 22.66608 31.44759 31.47665 31.51121 31.52800 31.55340 41.49297 41.52486 41.55221</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.80939 -18.76495 -18.75719 -14.08252 -14.05217 -14.03854 -14.02288 -14.02246 -10.03431 -10.02761 -10.02683 -10.01535 -9.97414 -9.96833 -9.96410 -9.94864 -9.94828 -9.93864 -1.01213 -0.97853 -0.95182 -0.93417 -0.91505 -0.88415 -0.86326 -0.83227 -0.73660 -0.69217 -0.68076 -0.66130 -0.64020 -0.61658 -0.58442 -0.56327 -0.53046 -0.52234 -0.49683 -0.47648 -0.45638 -0.45214 -0.44453 -0.42925 -0.42457 -0.41772 -0.40889 -0.39770 -0.39170 -0.38266 -0.37587 -0.37312 -0.37224 -0.35994 -0.34694 -0.33864 -0.32269 -0.30671 -0.28995 -0.28721 -0.26585 -0.25652 -0.24120 -0.23473 -0.22406 -0.21285 -0.20904 -0.11789 -0.08099 -0.05447 -0.04706 0.01044 0.04692 0.05016 0.06929 0.07954 0.08748 0.09281 0.09855 0.10148 0.11454 0.13096 0.14474 0.15421 0.15941 0.15993 0.16659 0.16742 0.17113 0.17671 0.18225 0.18472 0.19892 0.20704 0.22230 0.22315 0.23165 0.23906 0.24480 0.25255 0.25356 0.26010 0.26751 0.27287 0.28099 0.28274 0.29169 0.29683 0.30330 0.31032 0.31799 0.32886 0.33170 0.34208 0.34698 0.36343 0.36887 0.37759 0.38704 0.39940 0.41293 0.41804 0.42914 0.44268 0.46230 0.47140 0.47852 0.49353 0.50601 0.51253 0.53099 0.53831 0.54224 0.55387 0.56796 0.61017 0.62159 0.62745 0.63506 0.64454 0.65476 0.66629 0.69398 0.70545 0.71630 0.73558 0.75382 0.77712 0.78487 0.79513 0.81627 0.82306 0.84667 0.85269 0.86754 0.87645 0.89166 0.91191 0.91923 0.93723 0.95097 0.97965 1.01055 1.02176 1.03214 1.04000 1.05812 1.06653 1.06902 1.06998 1.11327 1.11575 1.15271 1.17078 1.18229 1.23275 1.26227 1.26585 1.35701 1.40334 1.45337 1.47409 1.54375 1.64694 1.67981 1.72032 22.30033 22.37257 22.43338 22.50022 22.52059 22.52972 22.54728 22.56943 22.61425 22.66608 31.44759 31.47665 31.51121 31.52800 31.55340 41.49297 41.52486 41.55221</array>
                        <matrix cols="202"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="202">0.00000 -0.00004 0.58055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01066 -0.08687 0.05165 0.00276 0.05708 -0.01412 0.01641 -0.01982 -0.02109 -0.01459 -0.00299 0.01127 -0.02917 0.01422 0.00824 0.01689 -0.00303 0.01499 -0.00261 0.00926 -0.01522 -0.00053 -0.00296 -0.00494 0.00071 0.00911 -0.00656 -0.00246 0.00199 0.05057 0.01265 -0.00354 0.00096 -0.03296 -0.00747 -0.00077 -0.00018 -0.00267 -0.00283 0.00022 -0.00102 -0.00225 -0.00044 -0.00153 0.00042 0.00139 0.00069 -0.00047 0.00067 -0.00165 -0.00266 0.00082 0.00270 0.00463 -0.00430 -0.00459 -0.00809 -0.01665 -0.00401 0.00718 -0.01295 0.01820 -0.00158 0.00557 -0.00267 0.00392 -0.02926 0.01389 0.00261 0.01165 0.01310 0.00198 0.00268 -0.02003 0.01463 0.00671 0.00066 -0.00548 0.00936 0.00205 -0.01672 -0.00471 0.01722 -0.00567 0.00462 -0.00278 -0.00353 0.00132 0.00154 0.00620 0.00808 -0.01371 -0.00208 0.00264 0.01901 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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13254 0.85914 0.97701 0.85515 1.19317 1.14948 1.02885 0.34759 0.30247 0.37470 1.13244 0.85925 0.95689 0.88474 1.02253 1.24858 1.13752 0.22173 0.45963 0.32253 1.13256 0.85912 0.98090 0.85985 1.24377 1.01121 1.11147 0.37361 0.34746 0.28989 1.15926 0.83091 0.82972 0.73187 0.97898 0.97647 1.11094 0.04361 0.10434 0.41253 1.15979 0.83022 0.89241 0.76517 0.95364 1.15330 0.80593 -0.08728 0.19515 0.25624 1.15963 0.83039 0.87548 0.74266 0.93444 1.10310 0.92764 -0.04193 0.22618 0.32274 1.15976 0.83033 0.88851 0.73807 1.03199 1.01599 0.87914 0.08385 0.12014 0.30089 1.15910 0.83122 0.82400 0.70040 0.96197 0.98576 1.17333 0.12922 0.10352 0.45099 1.17435 0.81401 0.77763 0.23454 0.87988 0.89678 0.79241 -0.08120 0.12043 0.18817 1.17420 0.81413 0.75607 0.33483 0.86995 0.90926 0.86387 -0.01204 0.02187 0.23880 1.17451 0.81401 0.79003 0.23280 0.82261 0.90959 0.76576 0.09893 0.08341 0.16890 1.17433 0.81396 0.76672 0.44345 0.90259 0.87627 0.80595 -0.05534 0.11309 0.23810 1.17423 0.81435 0.73651 0.70794 0.96711 0.76598 0.96190 0.17658 0.10274 0.21149 1.17445 0.81399 0.77256 0.55380 0.87849 0.97808 0.71555 0.10611 0.16951 0.19182 1.17442 0.81430 0.78414 0.25584 0.87136 0.87672 0.78859 0.00674 0.23199 0.19163 1.17459 0.81382 0.80249 0.28014 0.89792 0.74958 0.80211 0.08631 0.17074 0.05581 1.17425 0.81443 0.73575 0.68641 0.92002 0.80478 0.96401 0.18284 0.09688 0.22408 1.17437 0.81434 0.75312 0.67123 0.66730 0.97810 0.98359 0.05539 0.19226 0.20344 0.50781 0.24073 0.50796 0.24131 0.50295 0.22204 0.51100 0.21678 0.48779 0.17316 0.50849 0.24211 0.50847 0.24218 0.51165 0.26938 0.50940 0.24186 0.51303 0.25130 0.50945 0.24703</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.220098 -0.245818 -0.209833 -0.178626 0.075438 -0.080341 -0.048689 -0.319519 0.202993 0.029059 0.139449 -0.079134 -0.618829 -0.354356 0.004269 0.166495 -0.603445 -0.493153 0.251463 0.250734 0.275008 0.272218 0.339052 0.249399 0.249355 0.218974 0.248748 0.235672 0.243515</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.17407954e+00 -5.33419866e-01 -8.28223289e-01</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">5.5260 -1.3558 -2.1051</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0668</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.8475 -106.8586 -107.0247</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7428 8.3968 -2.5982</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3961 -10.6150 -10.7811 -6.7428 8.3968 -2.5982</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.8782 -17.1603 0.2325 12.8086 -4.8589 -51.2860 -0.3386 -11.0131 -2.1096 12.6973</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4049.9729 -1185.8210 -258.7709 -3.1209 158.3414 -16.3589 -52.4910 -27.7663 -59.7652 -1200.4249 -1020.4804 -250.6511 -70.3429 -6.8288 22.7177</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">-886.0084786</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.695E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.077E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.9075024,-7.8920072,-8.0154952,-5.0130877,6.2427984,-1.9317314</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N5O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1740795 -0.5334199 -0.8282233</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="-2.05055424"
                        y3="-2.09175515"
                        z3="0.00511609">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009888 -0.000060514 0.000016528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000076379 -0.000055090 0.000118337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008930 0.000020476 0.000102529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000086130 -0.000055360 -0.000017650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000060137 0.000011284 0.000022085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016204 -0.000006071 -0.000019497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005544 -0.000035529 -0.000024053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000048257 0.000020840 -0.000012825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000077483 0.000134016 -0.000000311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028643 -0.000061434 -0.000005421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000083145 -0.000116194 -0.000025242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000121031 0.000115178 0.000009834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023889 0.000016773 -0.000005734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011470 0.000011379 -0.000001246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016816 0.000038245 0.000058386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000180517 0.000042156 -0.000191616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028161 -0.000036214 -0.000013887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017156 0.000059081 -0.000016381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011824 -0.000010953 -0.000003763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006091 0.000002458 0.000007625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007249 -0.000001658 -0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011690 -0.000011623 0.000003665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005757 -0.000015669 -0.000007017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004140 0.000007767 0.000001475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003509 0.000009470 -0.000010043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002636 0.000016251 -0.000005915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007060 -0.000048525 0.000003569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003636 -0.000000827 0.000000867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007385 0.000010286 0.000015856</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.75733632"
                        y3="0.29814145"
                        z3="-0.96166664"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.7304053"
                        y3="1.04070588"
                        z3="1.25054426"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.17284381"
                        y3="-1.31490584"
                        z3="-0.07101722"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.82859818"
                        y3="1.33736524"
                        z3="0.248841"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.39871076"
                        y3="-0.5011476"
                        z3="-0.0733147"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.81867887"
                        y3="1.9223484"
                        z3="0.1897793"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.56805294"
                        y3="0.40162643"
                        z3="-0.05428992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06414881"
                        y3="-0.24950297"
                        z3="0.00863501"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.53190643"
                        y3="1.07592964"
                        z3="0.17960954"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24836142"
                        y3="-1.11546165"
                        z3="0.02023589"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.66047178"
                        y3="0.30625971"
                        z3="0.1562741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.68512693"
                        y3="-2.69420829"
                        z3="-0.22823525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48938349"
                        y3="2.12856756"
                        z3="0.2639304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.21777733"
                        y3="0.59503567"
                        z3="0.02069408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.14106008"
                        y3="0.58829968"
                        z3="0.24646798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.19263214"
                        y3="-0.91148746"
                        z3="-0.23011143"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.2306114"
                        y3="0.47924958"
                        z3="-0.99219245"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.35836266"
                        y3="-2.94218683"
                        z3="0.60807949"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.25430969"
                        y3="-2.77859713"
                        z3="-1.16814692"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.18486096"
                        y3="-3.36655671"
                        z3="-0.23847777"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.13765512"
                        y3="3.15718496"
                        z3="0.39587622"/>
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                        id="a23"
                        x3="5.13369975"
                        y3="1.24786197"
                        z3="0.02358153"/>
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                        id="a24"
                        x3="4.8551102"
                        y3="-1.38803078"
                        z3="-1.16780712"/>
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                        id="a25"
                        x3="4.93086396"
                        y3="-1.58983169"
                        z3="0.60167991"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.28654461"
                        y3="-0.78491263"
                        z3="-0.26237304"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.70494771"
                        y3="-0.19096866"
                        z3="-0.2563388"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.52194476"
                        y3="0.21439303"
                        z3="-2.01757255"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.48985233"
                        y3="1.5252852"
                        z3="-0.757901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13869999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11N5O3/c1-11-10-12-4-5-7(14-10)15(2)8(16)6(13-5)9(17)18-3/h4,11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,14,10,12,9,11,16,15,8,7,5,6,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29O1OO1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s4;s5s11;s4;s7s10;s6s7s8;s2s3s12;s8;s2;s13;s13;s13;s14;s8;s17;s17;s17;s18;s18;s18;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11N5O3)]</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="-2.05055"
                        y3="-2.09176"
                        z3="0.00512"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.75734"
                        y3="0.29814"
                        z3="-0.96167"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.73041"
                        y3="1.04071"
                        z3="1.25054"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.17284"
                        y3="-1.31491"
                        z3="-0.07102"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8286"
                        y3="1.33737"
                        z3="0.24884"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.39871"
                        y3="-0.50115"
                        z3="-0.07332"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.81868"
                        y3="1.92235"
                        z3="0.18978"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.56805"
                        y3="0.40163"
                        z3="-0.05429"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06415"
                        y3="-0.2495"
                        z3="0.00864"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.53191"
                        y3="1.07593"
                        z3="0.17961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24836"
                        y3="-1.11546"
                        z3="0.02024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.66047"
                        y3="0.30626"
                        z3="0.15627"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.68513"
                        y3="-2.69421"
                        z3="-0.22824"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48938"
                        y3="2.12857"
                        z3="0.26393"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.21778"
                        y3="0.59504"
                        z3="0.02069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.14106"
                        y3="0.5883"
                        z3="0.24647"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.19263"
                        y3="-0.91149"
                        z3="-0.23011"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.23061"
                        y3="0.47925"
                        z3="-0.99219"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.35836"
                        y3="-2.94219"
                        z3="0.60808"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.25431"
                        y3="-2.7786"
                        z3="-1.16815"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.18486"
                        y3="-3.36656"
                        z3="-0.23848"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.13766"
                        y3="3.15719"
                        z3="0.39588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1337"
                        y3="1.24786"
                        z3="0.02358"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.85511"
                        y3="-1.38803"
                        z3="-1.16781"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.93086"
                        y3="-1.58983"
                        z3="0.60168"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.28655"
                        y3="-0.78491"
                        z3="-0.26237"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.70495"
                        y3="-0.19097"
                        z3="-0.25634"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.52195"
                        y3="0.21439"
                        z3="-2.01757"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.48985"
                        y3="1.52529"
                        z3="-0.7579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C10H11N5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.13869999999986</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/C10H11N5O3/c1-11-10-12-4-5-7(14-10)15(2)8(16)6(13-5)9(17)18-3/h4,11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,14,10,12,9,11,16,15,8,7,5,6,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29O1OO1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s4;s5s11;s4;s7s10;s6s7s8;s2s3s12;s8;s2;s13;s13;s13;s14;s8;s17;s17;s17;s18;s18;s18;/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-26325.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=000258127-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">000258127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000204 0.000061 0.076320 0.019043</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.167067e-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">1285.4280816830</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-2.050554"
                                 y3="-2.091755"
                                 z3="0.005116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.757336"
                                 y3="0.298141"
                                 z3="-0.961667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.730405"
                                 y3="1.040706"
                                 z3="1.250544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.172844"
                                 y3="-1.314906"
                                 z3="-0.071017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.828598"
                                 y3="1.337365"
                                 z3="0.248841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.398711"
                                 y3="-0.501148"
                                 z3="-0.073315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.818679"
                                 y3="1.922348"
                                 z3="0.189779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.568053"
                                 y3="0.401626"
                                 z3="-0.05429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.064149"
                                 y3="-0.249503"
                                 z3="0.008635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.531906"
                                 y3="1.07593"
                                 z3="0.17961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.248361"
                                 y3="-1.115462"
                                 z3="0.020236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.660472"
                                 y3="0.30626"
                                 z3="0.156274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.685127"
                                 y3="-2.694208"
                                 z3="-0.228235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.489383"
                                 y3="2.128568"
                                 z3="0.26393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.217777"
                                 y3="0.595036"
                                 z3="0.020694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.14106"
                                 y3="0.5883"
                                 z3="0.246468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.192632"
                                 y3="-0.911487"
                                 z3="-0.230111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.230611"
                                 y3="0.47925"
                                 z3="-0.992192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.358363"
                                 y3="-2.942187"
                                 z3="0.608079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.25431"
                                 y3="-2.778597"
                                 z3="-1.168147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.184861"
                                 y3="-3.366557"
                                 z3="-0.238478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.137655"
                                 y3="3.157185"
                                 z3="0.395876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.1337"
                                 y3="1.247862"
                                 z3="0.023582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.85511"
                                 y3="-1.388031"
                                 z3="-1.167807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.930864"
                                 y3="-1.589832"
                                 z3="0.60168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.286545"
                                 y3="-0.784913"
                                 z3="-0.262373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.704948"
                                 y3="-0.190969"
                                 z3="-0.256339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.521945"
                                 y3="0.214393"
                                 z3="-2.017573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.489852"
                                 y3="1.525285"
                                 z3="-0.757901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O3/c1-11-10-12-4-5-7(14-10)15(2)8(16)6(13-5)9(17)18-3/h4,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,14,10,12,9,11,16,15,8,7,5,6,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29O1OO1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s4;s5s11;s4;s7s10;s6s7s8;s2s3s12;s8;s2;s13;s13;s13;s14;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.091824 0.000000 3.766338 2.333668 0.000000 2.356436 4.340679 4.746660 0.000000 3.648485 3.335090 3.084137 2.853022 0.000000 4.725689 6.270961 6.457242 2.369956 3.728195 0.000000 6.313205 6.870797 6.692758 4.189066 3.694364 2.473646 0.000000 7.072937 8.375329 8.424691 4.718540 5.485557 2.349768 2.330767 0.000000 3.618740 4.948547 5.118078 1.391349 2.481600 1.360550 2.797879 3.564446 0.000000 4.090694 4.506114 4.394933 2.430604 1.387124 2.456849 2.438413 4.098765 1.438502 0.000000 1.263681 3.042591 3.510450 1.438029 2.498964 3.699631 5.079158 6.011471 2.469357 2.827888 0.000000 2.434233 2.376278 2.453866 2.457822 1.328066 4.145068 4.761896 6.232813 2.784642 2.323673 1.486484 0.000000 2.810935 5.406251 5.969363 1.479738 4.332730 2.787451 5.102879 4.969060 2.485226 3.795228 2.508496 3.827857 0.000000 5.514460 5.690396 5.422457 3.701753 2.449340 2.802859 1.347239 3.544263 2.429243 1.425454 4.251865 3.640602 4.914084 0.000000 5.913916 7.050204 7.070247 3.595540 4.120225 1.371614 1.396290 1.366117 2.313332 2.733206 4.782488 4.888669 4.158775 2.323409 0.000000 2.903472 1.386931 1.249067 3.834703 2.430758 5.654929 6.107486 7.717236 4.294445 3.705797 2.556618 1.509908 5.063587 4.879932 6.362847 0.000000 7.342486 9.060922 9.253323 5.038485 6.445304 2.828243 3.720562 1.464677 4.188030 5.083312 6.449083 6.971172 4.847236 4.816644 2.496511 8.480973 0.000000 4.209210 1.484679 2.756033 5.767572 4.653412 7.746746 8.262606 9.843754 6.415352 5.910647 4.407543 3.754303 6.756510 7.032525 8.509677 2.431541 10.543193 0.000000 3.564760 6.255734 6.493979 2.124775 4.819379 2.739579 5.096195 4.682086 2.774246 4.124546 3.236896 4.457567 1.101890 5.084109 4.039107 5.730612 4.419041 7.594845 0.000000 3.573573 5.884348 6.729378 2.125007 4.825713 2.774002 5.137129 4.726033 2.795942 4.146769 3.231352 4.445941 1.102055 5.117262 4.080434 5.714579 4.458295 7.259389 1.786776 0.000000 2.272723 5.168713 5.849106 2.089322 4.772710 3.861695 6.097309 6.068222 3.367063 4.519319 2.503077 3.977794 1.099562 5.766447 5.228703 4.961369 5.911419 6.388890 1.810605 1.811407 0.000000 6.153758 5.829064 5.376611 4.598744 2.683191 3.897923 2.095982 4.423052 3.429414 2.178377 4.908125 4.001837 5.901957 1.095069 3.321487 4.992884 5.778303 7.046480 6.107052 6.139486 6.686603 0.000000 7.922556 8.995733 8.951017 5.584516 5.967223 3.247859 2.416997 1.020851 4.336308 4.607647 6.805587 6.860393 5.949213 3.756921 2.024093 8.303996 2.174999 10.442294 5.670213 5.716840 7.046178 4.444378 0.000000 7.039827 8.778377 9.244363 4.809564 6.460589 2.831673 4.116880 2.127250 4.129364 5.155262 6.223994 6.861241 4.469637 5.073900 2.833011 8.357320 1.104667 10.258623 4.218579 3.859979 5.493589 6.076476 2.906020 0.000000 7.024814 9.027365 9.075149 4.813196 6.470269 2.837719 4.119029 2.127871 4.135175 5.160936 6.224623 6.873082 4.464828 5.077831 2.836523 8.368177 1.104785 10.491764 3.819904 4.250000 5.480261 6.079882 2.903075 1.782567 0.000000 8.443140 10.126281 10.293740 6.139613 7.442490 3.902758 4.422646 2.098663 5.256760 6.064153 7.547446 8.032497 5.917977 5.637209 3.376644 9.540669 1.101684 11.609291 5.449633 5.488041 6.967392 6.518013 2.354357 1.797934 1.797875 0.000000 4.127462 2.128358 2.772461 5.987154 5.135153 8.111658 8.793028 10.292062 6.774534 6.379140 4.559863 4.095763 6.862948 7.576895 8.961561 2.726462 10.921405 1.102574 7.629337 7.480540 6.368362 7.645700 10.937316 10.666703 10.761669 12.006195 0.000000 4.632510 2.058105 3.817460 6.209546 5.331529 8.187120 8.795199 10.280934 6.906327 6.497613 4.917794 4.432271 7.084450 7.617614 8.982325 3.306706 10.920842 1.098376 8.012283 7.456349 6.668797 7.670400 10.898493 10.534379 10.925975 11.979974 1.816522 0.000000 5.049153 2.132842 2.713728 6.372175 4.772435 8.173403 8.371824 10.144907 6.833182 6.110844 5.056608 4.121394 7.497668 7.079393 8.791722 2.720941 10.969589 1.102854 8.289889 8.010956 7.234836 6.922294 10.655869 10.755170 10.961010 12.011082 1.800933 1.818307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11N5O3</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="-2.003077"
                                 y3="2.129472"
                                 z3="-0.326966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.788879"
                                 y3="-0.087859"
                                 z3="0.878741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.738621"
                                 y3="-1.089278"
                                 z3="-1.228541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.197773"
                                 y3="1.315838"
                                 z3="-0.11006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.865124"
                                 y3="-1.331684"
                                 z3="-0.134854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.401559"
                                 y3="0.456709"
                                 z3="0.037987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.764128"
                                 y3="-1.989959"
                                 z3="0.073782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.546972"
                                 y3="-0.492006"
                                 z3="0.174186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.062792"
                                 y3="0.228137"
                                 z3="-0.04297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.500067"
                                 y3="-1.095512"
                                 z3="-0.067112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.226074"
                                 y3="1.139982"
                                 z3="-0.208362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.67187"
                                 y3="-0.277866"
                                 z3="-0.183739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.742195"
                                 y3="2.691781"
                                 z3="-0.10641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.431641"
                                 y3="-2.172636"
                                 z3="-0.00471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.19386"
                                 y3="-0.66158"
                                 z3="0.092883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.15721"
                                 y3="-0.534202"
                                 z3="-0.272498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.201575"
                                 y3="0.817848"
                                 z3="0.20664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.266633"
                                 y3="-0.229789"
                                 z3="0.897999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.437484"
                                 y3="2.822596"
                                 z3="-0.951171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.295234"
                                 y3="2.874383"
                                 z3="0.829181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.110279"
                                 y3="3.380568"
                                 z3="-0.195271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.056212"
                                 y3="-3.201203"
                                 z3="-0.021355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.092093"
                                 y3="-1.354392"
                                 z3="0.209832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.858487"
                                 y3="1.410485"
                                 z3="1.073451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.973304"
                                 y3="1.398087"
                                 z3="-0.705372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.291058"
                                 y3="0.670664"
                                 z3="0.277855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.709412"
                                 y3="0.358755"
                                 z3="0.077492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.570673"
                                 y3="0.162109"
                                 z3="1.878002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.548108"
                                 y3="-1.289994"
                                 z3="0.783868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H11N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.13869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O3/c1-11-10-12-4-5-7(14-10)15(2)8(16)6(13-5)9(17)18-3/h4,11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,14,10,12,9,11,16,15,8,7,5,6,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29O1OO1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s1s4;s5s11;s4;s7s10;s6s7s8;s2s3s12;s8;s2;s13;s13;s13;s14;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0111133 0.2218196 0.1899779</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= 8515 NPrTT= 44367 LenC2= 7427 LenP2D= 24428.</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= 202 RedAO= T EigKep= 1.04D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 193 193 194 194 194 MxSgAt= 29 MxSgA2= 29.</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">-885.673988354666</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.654692540861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019295813805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.723104307764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068411766903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.047584944180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.675519363584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.977118946193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.929534002013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.980262997320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003144051127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.005784253558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025521256238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.007915118073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002130864515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008315500991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400382919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008350406761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034905770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008352700151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002293390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008460835815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108135665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008460368115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000467700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008461123991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000755876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008461162258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008461221153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008461223226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008461223411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008461223476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.008461223474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-886.008461223</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.821474926018e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.640695418510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.587111383002e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214523144.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143776 IEndB=      143776 NGot=   939524096 MDV=   729183565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183565 LenY=   729142320</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=  20503 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523600 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=214388129.</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= 20503 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 1.14D+03 2.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 3.83D+02 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.28D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 7.05D-04 2.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.55D-07 5.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 2.09D-11 4.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 2.98D-15 5.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 436 with 90 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 175.03 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">288.579 -16.467 151.559 6.104 2.051 84.953</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">615.051 -97.669 333.715 34.285 7.985 154.814</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">PT1712.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T10:48:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.80938 -18.76494 -18.75720 -14.08252 -14.05216 -14.03853 -14.02287 -14.02246 -10.03430 -10.02761 -10.02683 -10.01535 -9.97414 -9.96833 -9.96410 -9.94864 -9.94828 -9.93864 -1.01213 -0.97854 -0.95182 -0.93416 -0.91505 -0.88415 -0.86326 -0.83227 -0.73660 -0.69217 -0.68076 -0.66130 -0.64020 -0.61658 -0.58442 -0.56327 -0.53045 -0.52234 -0.49683 -0.47648 -0.45638 -0.45214 -0.44453 -0.42925 -0.42457 -0.41772 -0.40889 -0.39770 -0.39170 -0.38266 -0.37587 -0.37312 -0.37224 -0.35994 -0.34694 -0.33864 -0.32269 -0.30671 -0.28995 -0.28721 -0.26585 -0.25651 -0.24120 -0.23472 -0.22407 -0.21285 -0.20903</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.11789 -0.08099 -0.05447 -0.04706 0.01044 0.04692 0.05017 0.06930 0.07954 0.08748 0.09279 0.09856 0.10149 0.11454 0.13096 0.14474 0.15421 0.15939 0.15990 0.16658 0.16739 0.17114 0.17672 0.18225 0.18473 0.19888 0.20705 0.22231 0.22313 0.23166 0.23907 0.24480 0.25252 0.25358 0.26010 0.26752 0.27285 0.28100 0.28272 0.29170 0.29685 0.30329 0.31032 0.31800 0.32886 0.33169 0.34209 0.34700 0.36342 0.36886 0.37758 0.38706 0.39941 0.41292 0.41806 0.42914 0.44268 0.46229 0.47140 0.47851 0.49351 0.50601 0.51253 0.53098 0.53831 0.54224 0.55385 0.56796 0.61016 0.62159 0.62747 0.63505 0.64454 0.65475 0.66627 0.69396 0.70539 0.71628 0.73557 0.75380 0.77709 0.78485 0.79513 0.81626 0.82304 0.84667 0.85269 0.86754 0.87645 0.89165 0.91190 0.91920 0.93721 0.95096 0.97963 1.01052 1.02173 1.03211 1.04000 1.05812 1.06652 1.06903 1.06998 1.11326 1.11576 1.15271 1.17078 1.18226 1.23275 1.26225 1.26584 1.35701 1.40334 1.45336 1.47409 1.54376 1.64694 1.67981 1.72033 22.30034 22.37257 22.43339 22.50022 22.52059 22.52972 22.54729 22.56943 22.61425 22.66607 31.44759 31.47665 31.51122 31.52801 31.55341 41.49298 41.52486 41.55220</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.219996 -0.245829 -0.209868 -0.178468 0.075375 -0.080379 -0.048679 -0.319491 0.203045 0.029126 0.139099 -0.079007 -0.618883 -0.354436 0.004324 0.166533 -0.603492 -0.493158 0.251466 0.250719 0.275032 0.272247 0.339031 0.249408 0.249372 0.218986 0.248746 0.235666 0.243510</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.219996 -0.245829 -0.209868 -0.178468 0.075375 -0.080379 -0.048679 0.019540 0.203045 0.029126 0.139099 -0.079007 0.158333 -0.082188 0.004324 0.166533 0.114274 0.234765</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.17084024e+00 5.77671383e-01 8.06956916e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88579326e+02 -1.64669037e+01 1.51558816e+02 6.10368420e+00 2.05119677e+00 8.49528779e+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">-8.2063 -5.2647 -0.0008 -0.0005 0.0001 5.8551 25.3776 37.0697 43.3977</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">25.3143 37.0558 43.3372 75.8576 81.3729 97.3869 105.9507 110.1158 147.1033 162.8304 176.6040 209.5873 230.6036 255.9926 291.1896 303.4671 306.4367 367.0781 425.3763 441.3351 465.5972 487.9590 509.5809 523.1385 573.4304 574.7145 590.1696 671.1920 704.9978 718.0450 735.0537 770.5808 801.5713 813.8537 820.6777 877.0690 938.7363 944.3897 973.7174 1063.6218 1091.3602 1109.0645 1113.8156 1123.5215 1124.4543 1137.0782 1150.8348 1210.8313 1225.3017 1261.4289 1284.0493 1300.8333 1353.6837 1389.0449 1417.1663 1422.4204 1434.5707 1453.0538 1456.9893 1459.0254 1461.2924 1467.8056 1475.1699 1485.5632 1492.3510 1519.6439 1554.0885 1571.1478 1606.2933 1642.4029 2990.0021 3007.0607 3014.8161 3068.6625 3107.9611 3111.1247 3113.9449 3141.0762 3152.9165 3154.5750 3574.5397</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.8488 2.9085 1.1760 3.3579 4.2950 1.1657 6.8265 1.0376 3.3796 4.4352 4.1996 5.4973 5.9529 4.8762 6.3506 5.0673 5.3102 4.9804 9.7066 5.6816 5.5019 5.2782 6.9412 8.1395 1.1521 5.2757 8.3154 8.3382 9.3777 6.6766 9.6720 10.9356 8.8975 8.3893 5.8588 7.9317 5.7864 1.4734 3.0109 4.7480 3.0002 1.2730 4.8594 1.2951 1.3139 2.3006 1.5233 2.4666 4.0083 9.1101 3.5711 1.9042 7.1211 1.9955 1.4208 1.4096 1.3815 1.0503 1.0532 1.4218 1.0530 1.8867 1.0481 1.2384 1.9224 8.1264 6.8158 5.0963 10.0162 10.8597 1.0346 1.0293 1.0326 1.1010 1.1017 1.1049 1.1009 1.1026 1.0937 1.1049 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0022 0.0024 0.0013 0.0114 0.0168 0.0065 0.0452 0.0074 0.0431 0.0693 0.0772 0.1423 0.1865 0.1883 0.3173 0.2749 0.2938 0.3954 1.0348 0.6520 0.7027 0.7405 1.0620 1.3124 0.2232 1.0267 1.7064 2.2132 2.7461 2.0282 3.0790 3.8258 3.3682 3.2739 2.3249 3.5949 3.0043 0.7743 1.6820 3.1647 2.1054 0.9225 3.5519 0.9632 0.9788 1.7526 1.1886 2.1306 3.5457 8.5408 3.4691 1.8985 7.6883 2.2685 1.6812 1.6803 1.6751 1.3066 1.3173 1.7833 1.3248 2.3950 1.3438 1.6103 2.5226 11.0568 9.6988 7.4120 15.2266 17.2595 5.4498 5.4837 5.5299 6.1088 6.2698 6.3009 6.2893 6.4097 6.4055 6.4783 8.1117</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.0088 1.7418 0.7540 2.5766 1.2213 0.0306 1.8396 0.0442 0.2208 7.0762 1.5624 3.7107 3.1422 0.5836 9.7801 13.8752 2.1857 4.4042 4.8617 5.7121 26.8933 2.9302 7.7921 9.4196 105.6810 2.6933 22.6504 5.7812 1.3772 23.8330 6.2823 4.1836 7.7446 17.7518 5.1882 4.8823 10.8717 11.9870 34.1633 117.6742 33.2098 3.8207 202.9282 0.8798 0.9092 4.7123 58.8753 15.5983 7.1911 94.3543 20.1295 36.9602 5.2663 20.8691 7.8955 57.0967 26.7255 13.7932 13.1067 16.7561 11.3808 65.5500 22.5594 19.9995 51.9418 252.3329 702.2172 765.7364 103.2696 164.2034 57.9511 37.8760 15.8395 26.7892 13.3198 20.6561 25.5290 1.0455 4.3572 14.7309 141.8533</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.02 -0.01 0.02 -0.23 0.09 -0.02 0.35 -0.19 0.01 0.01 -0.05 -0.02 0.02 0.06 0.00 0.00 -0.03 -0.02 0.00 0.12 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 0.07 0.01 0.02 -0.02 0.00 0.03 0.01 0.02 0.01 -0.12 -0.02 0.00 0.13 -0.01 -0.01 0.03 0.00 0.07 -0.04 0.01 -0.02 -0.09 0.02 -0.23 0.08 0.02 -0.04 -0.13 0.03 0.04 -0.13 0.03 0.01 -0.14 -0.03 0.01 0.19 -0.01 -0.02 0.06 0.02 0.04 -0.13 0.02 -0.09 -0.13 0.01 -0.03 -0.08 0.00 0.02 0.27 0.04 -0.53 0.20 0.01 -0.20 -0.24 0.00 0.00 0.08 -0.07 0.01 -0.07 0.07 -0.02 -0.05 0.00 0.00 0.07 0.00 0.00 0.08 0.01 0.00 0.01 0.00 0.00 0.06 0.01 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.10 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.02 0.00 -0.20 -0.07 0.01 -0.17 -0.03 0.01 0.04 0.04 -0.01 0.05 0.00 0.00 0.10 0.00 0.00 0.14 0.01 0.00 -0.10 0.35 -0.09 -0.01 -0.33 0.09 -0.06 0.05 -0.01 -0.63 -0.01 -0.01 -0.22 -0.14 0.04 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