<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000044139</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.1268"
                        y3="1.4157"
                        z3="-0.0073"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3832"
                        y3="1.2881"
                        z3="0.8335"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.8882"
                        y3="1.3839"
                        z3="0.2936"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7238"
                        y3="-0.5824"
                        z3="-0.9128"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.3220"
                        y3="-1.7363"
                        z3="0.1877"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.4746"
                        y3="-0.3362"
                        z3="0.1841"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.0670"
                        y3="-0.7069"
                        z3="-0.3519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0229"
                        y3="-2.0089"
                        z3="-0.0665"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7432"
                        y3="-0.8832"
                        z3="-0.1453"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2071"
                        y3="0.2433"
                        z3="0.0456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7231"
                        y3="0.3108"
                        z3="0.0080"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0698"
                        y3="-2.5132"
                        z3="1.1715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5212"
                        y3="-3.4110"
                        z3="-0.1701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8538"
                        y3="1.6762"
                        z3="0.2800"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8340"
                        y3="-0.4117"
                        z3="-0.4383"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.0830"
                        y3="2.3128"
                        z3="0.1075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0633"
                        y3="0.2246"
                        z3="-0.6106"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.7938"
                        y3="0.3629"
                        z3="0.1492"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.1877"
                        y3="1.5869"
                        z3="-0.3377"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.2597"
                        y3="0.3138"
                        z3="-0.2339"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.2887"
                        y3="1.4708"
                        z3="0.0136"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.0571"
                        y3="-2.1027"
                        z3="1.3961"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2150"
                        y3="-3.5368"
                        z3="0.8098"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.5203"
                        y3="-2.5576"
                        z3="2.1190"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0381"
                        y3="-3.9557"
                        z3="-0.9378"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5802"
                        y3="-3.4561"
                        z3="-0.4412"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.4020"
                        y3="-3.9361"
                        z3="0.7830"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5888"
                        y3="-1.4920"
                        z3="-0.7324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.0262"
                        y3="2.2696"
                        z3="0.6551"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.7710"
                        y3="-1.4644"
                        z3="-0.6987"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.1820"
                        y3="3.3721"
                        z3="0.3257"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.9218"
                        y3="-0.3381"
                        z3="-0.9655"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.1446"
                        y3="2.0825"
                        z3="-0.4725"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.8120"
                        y3="0.6024"
                        z3="0.4251"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.4555"
                        y3="1.5468"
                        z3="-1.0651"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.6762"
                        y3="2.3738"
                        z3="0.4931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</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/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,21,19,16,17,14,15,8,11,9,18,10,20,7,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s2s7;s16s17;s3s4s18;s3;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s21;/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-29531.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=000044139.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000044139</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 18 20 21 20 6 8 12 10 11 9 18 28 9 13 10 14 15 22 23 24 25 26 27 16 29 17 30 19 31 19 32 20 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2202 1.2218 1.3485 1.4309 1.2163 1.4084 1.3956 1.4597 1.4006 1.4172 1.3514 1.387 1.0166 1.3387 1.4916 1.4861 1.3984 1.3983 1.0926 1.0953 1.0962 1.0949 1.0941 1.0947 1.395 1.0852 1.3949 1.0863 1.3948 1.0861 1.3949 1.0861 1.5159 1.086 1.0942 1.0942 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">20 6 6 8 5 5 10 9 9 18 5 5 9 7 7 8 1 1 6 6 6 14 5 5 5 22 22 23 8 8 8 25 25 26 11 11 16 11 11 17 14 14 19 15 15 19 2 2 7 16 16 17 3 3 4 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">21 8 12 12 10 11 11 18 28 28 9 13 13 8 10 10 6 9 9 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 16 29 29 17 30 30 19 31 31 19 32 32 7 20 20 17 33 33 4 18 18 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.3306 107.3452 118.3803 120.8304 108.2717 123.3414 126.5908 123.966 117.341 117.5116 111.4059 121.2109 127.3418 130.2227 123.1721 106.6052 130.5044 123.2154 106.127 120.2622 120.243 119.4948 113.6734 110.0444 110.3227 107.4106 106.8884 108.3024 110.2228 112.2912 110.735 107.4689 108.4335 107.5396 120.2588 121.9961 117.7221 120.2563 122.0843 117.6178 119.9907 120.0388 119.9694 119.9948 120.0419 119.9611 127.6107 119.4082 112.9811 120.0047 119.9976 119.9977 128.6972 109.0346 122.2682 110.2616 110.2643 108.1331 110.6694 108.725 108.7208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">21 21 20 20 20 8 8 12 12 6 6 12 12 6 6 6 8 8 8 5 5 11 11 5 5 10 10 18 18 28 28 9 9 28 28 5 5 13 13 5 5 5 9 9 9 7 7 8 8 6 6 15 15 6 6 14 14 11 11 29 29 11 11 30 30 14 14 31 31 15 15 32 32 2 2 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">20 20 21 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 18 18 18 18 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">4 18 34 35 36 10 11 10 11 9 13 9 13 22 23 24 22 23 24 1 9 1 9 14 15 14 15 8 10 8 10 2 20 2 20 7 10 7 10 25 26 27 25 26 27 1 6 1 6 16 29 16 29 17 30 17 30 19 31 19 31 19 32 19 32 17 33 17 33 16 33 16 33 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">0.0085 -179.9568 61.2419 -61.2631 179.9911 5.1184 -160.4959 -136.0505 58.3352 -3.9499 178.2257 136.0752 -41.7492 -34.7899 -155.3027 85.2517 -170.6024 68.8848 -50.5607 -179.8557 -4.339 -14.837 160.6797 -167.0893 12.8683 29.9983 -150.0441 150.0035 -29.9198 -17.2383 162.8384 -0.0661 179.9995 167.1557 -12.7786 -178.7134 1.2196 -1.0539 178.8791 -56.1961 -175.9824 63.7888 126.3518 6.5655 -113.6634 -2.1676 -178.0937 177.8935 1.9674 179.9565 1.7425 -0.0015 -178.2154 -179.9433 2.4601 0.0146 -177.5819 -0.0108 -179.6213 178.2781 -1.3325 -0.0156 -179.4793 177.6862 -1.7774 0.0098 179.9701 179.6207 -0.4191 0.0033 -179.957 179.4674 -0.4928 -0.0371 179.9949 179.9032 -0.0648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10350 LenP2D= 32961.</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= 240 RedAO= T EigKep= 8.21D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 34 out of a maximum of 185</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00102 0.00448 0.00506 0.00577 0.00596 0.01286 0.01327 0.01500 0.01719 0.01797 0.01854 0.01989 0.02065 0.02128 0.02136 0.02149 0.02156 0.02157 0.02157 0.02158 0.02313 0.02406 0.02581 0.02905 0.04087 0.04682 0.05878 0.07277 0.07370 0.07650 0.07753 0.10272 0.10788 0.14738 0.15507 0.15672 0.15899 0.15937 0.15997 0.16000 0.16000 0.16009 0.16014 0.16037 0.16043 0.16137 0.16524 0.17012 0.18941 0.20146 0.21823 0.22000 0.22285 0.22859 0.23460 0.24139 0.24557 0.24699 0.24858 0.25070 0.25313 0.25496 0.26605 0.29048 0.30992 0.32629 0.33801 0.34122 0.34176 0.34251 0.34284 0.34330 0.34350 0.34411 0.34423 0.34814 0.35241 0.35270 0.35286 0.35328 0.35350 0.35698 0.37636 0.39837 0.40998 0.42094 0.42188 0.42660 0.44092 0.45212 0.45588 0.46289 0.46391 0.46523 0.47195 0.50296 0.54834 0.55189 0.62065 0.90070 0.94090 0.96348</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.32660469D-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">0.00155802 0.00000279 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">2.39964 2.39105 2.59477 2.80794 2.37779 2.70563 2.68121 2.80325 2.68677 2.70125 2.65208 2.60517 1.95764 2.63404 2.83745 2.77942 2.67897 2.68107 2.07877 2.07890 2.09355 2.08911 2.07886 2.09306 2.66557 2.06445 2.66651 2.06946 2.67332 2.06988 2.67228 2.07029 2.91167 2.06952 2.08397 2.08403 2.07476 2.01500 1.88133 2.02209 2.09921 1.90834 2.11463 2.20118 2.28271 1.97596 2.02390 1.89003 2.06963 2.32294 2.37316 2.00100 1.90859 2.21437 2.23424 1.83379 2.07307 2.10778 2.10213 1.91236 1.89141 1.94882 1.89535 1.90380 1.91137 1.93559 1.90689 1.94519 1.90561 1.88230 1.88722 2.08163 2.08761 2.11369 2.08656 2.09024 2.10575 2.10757 2.08083 2.09478 2.10194 2.08436 2.09673 2.21537 2.15451 1.91330 2.08622 2.09863 2.09829 2.17473 1.94897 2.15949 1.92041 1.92064 1.82393 1.90824 1.94470 1.94467 0.00187 -3.13781 1.04763 -1.05619 3.13727 -0.06334 -2.86340 -2.47307 1.01005 0.07061 -3.03900 2.44193 -0.66768 -0.92449 -2.98986 1.18668 3.04541 0.98004 -1.12660 -3.07041 0.03115 -0.29152 2.81004 -2.73695 0.42631 0.80660 -2.31333 -0.06561 3.03955 3.11587 -0.06216 0.00028 -3.13665 3.10111 -0.03583 3.05462 -0.05188 -0.12544 3.05124 -0.84532 -2.94666 1.25202 2.33786 0.23653 -1.84798 -0.00107 -3.10202 3.11369 0.01274 -3.12729 -0.00984 -0.00729 3.11016 -3.14016 0.03967 0.02345 -3.07989 -0.01389 3.13339 -3.13096 0.01632 -0.01865 -3.14110 3.08436 -0.03809 0.01867 -3.13251 -3.12866 0.00336 -0.00219 -3.13421 3.12012 -0.01190 0.00525 -3.13445 -3.14081 0.00268</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">-0.00008 0.00003 -0.00006 0.00004 0.00009 0.00003 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00004 -0.00010 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00010 0.00003 0.00008 0.00002 0.00003 -0.00006 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -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 0.00000 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 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00016 0.00000 -0.00011 0.00010 0.00003 0.00010 0.00013 0.00026 -0.00005 -0.00018 0.00005 0.00006 0.00002 -0.00021 0.00003 0.00024 0.00005 0.00005 0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00017 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00013 -0.00034 -0.00040 0.00012 0.00003 0.00036 0.00000 0.00013 -0.00015 0.00009 0.00020 -0.00027 -0.00010 0.00010 0.00002 0.00005 0.00004 -0.00010 0.00015 -0.00007 -0.00008 0.00008 -0.00013 -0.00015 0.00000 0.00007 0.00012 -0.00015 0.00003 0.00023 -0.00030 0.00000 0.00019 0.00003 0.00002 -0.00005 0.00006 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00008 -0.00003 -0.00004 0.00000 0.00005 0.00002 0.00001 -0.00008 0.00003 -0.00018 -0.00019 -0.00018 0.00035 -0.00115 0.00144 -0.00005 -0.00004 -0.00074 -0.00115 -0.00185 -0.00276 -0.00274 -0.00271 -0.00164 -0.00162 -0.00160 -0.00025 -0.00049 0.00125 0.00101 0.00023 0.00018 -0.00147 -0.00151 -0.00211 -0.00124 -0.00157 -0.00070 0.00063 0.00056 0.00009 0.00001 0.00056 -0.00028 0.00142 0.00058 0.00001 0.00045 0.00005 -0.00092 -0.00047 -0.00087 -0.00040 -0.00017 0.00023 0.00047 -0.00005 -0.00001 0.00000 0.00004 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00004 -0.00002 0.00008 0.00004 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">-0.00004 0.00001 -0.00010 0.00010 0.00007 0.00007 0.00004 -0.00007 0.00002 0.00006 -0.00006 -0.00006 -0.00001 -0.00006 -0.00007 -0.00006 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00012 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00010 -0.00006 0.00000 0.00002 -0.00009 -0.00010 -0.00039 0.00011 0.00025 0.00006 -0.00005 -0.00001 0.00006 -0.00007 0.00001 0.00005 -0.00004 0.00000 -0.00006 0.00001 0.00004 0.00011 -0.00002 0.00001 -0.00001 -0.00003 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00010 -0.00007 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00011 0.00008 0.00002 0.00002 0.00000 -0.00001 0.00007 0.00001 -0.00008 -0.00006 -0.00007 -0.00010 0.00004 0.00010 0.00009 0.00009 0.00018 -0.00012 -0.00008 -0.00009 -0.00036 0.00014 -0.00019 0.00031 0.00007 -0.00002 -0.00015 -0.00023 -0.00184 -0.00188 -0.00179 -0.00159 -0.00163 -0.00155 0.00031 0.00049 -0.00022 -0.00003 0.00009 0.00017 0.00065 0.00073 -0.00029 -0.00019 0.00057 0.00067 0.00023 0.00020 -0.00065 -0.00068 0.00033 0.00024 0.00043 0.00034 0.00117 0.00118 0.00129 0.00105 0.00107 0.00117 -0.00033 -0.00052 -0.00026 -0.00045 0.00006 0.00005 -0.00003 -0.00004 -0.00008 -0.00002 0.00001 0.00007 0.00002 0.00001 0.00003 0.00002 0.00002 0.00004 -0.00004 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 0.00031 0.00039 0.00034 0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">-0.00020 0.00001 -0.00021 0.00020 0.00010 0.00018 0.00017 0.00019 -0.00003 -0.00012 -0.00001 0.00000 0.00001 -0.00027 -0.00004 0.00018 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00001 -0.00007 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00023 -0.00040 -0.00040 0.00014 -0.00006 0.00026 -0.00039 0.00024 0.00010 0.00016 0.00015 -0.00028 -0.00003 0.00003 0.00003 0.00010 0.00000 -0.00010 0.00009 -0.00005 -0.00004 0.00019 -0.00015 -0.00014 0.00000 0.00004 0.00006 -0.00016 0.00001 0.00022 -0.00029 0.00010 0.00012 0.00002 0.00001 -0.00003 0.00002 -0.00007 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00010 0.00006 -0.00016 -0.00010 -0.00011 -0.00011 0.00008 0.00012 0.00010 0.00002 0.00021 -0.00030 -0.00027 -0.00027 -0.00002 -0.00101 0.00125 0.00025 0.00003 -0.00076 -0.00130 -0.00208 -0.00460 -0.00461 -0.00450 -0.00324 -0.00325 -0.00314 0.00005 0.00000 0.00103 0.00098 0.00031 0.00035 -0.00082 -0.00078 -0.00240 -0.00143 -0.00100 -0.00004 0.00086 0.00076 -0.00057 -0.00067 0.00089 -0.00004 0.00185 0.00092 0.00118 0.00163 0.00134 0.00014 0.00059 0.00030 -0.00074 -0.00069 -0.00003 0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00006 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00005 -0.00002 -0.00006 -0.00001 0.00003 -0.00001 0.00003 0.00028 0.00047 0.00038 0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">2.39944 2.39105 2.59456 2.80814 2.37789 2.70581 2.68138 2.80344 2.68674 2.70113 2.65207 2.60517 1.95765 2.63378 2.83741 2.77960 2.67899 2.68108 2.07880 2.07888 2.09353 2.08917 2.07884 2.09299 2.66555 2.06445 2.66648 2.06946 2.67331 2.06988 2.67228 2.07029 2.91172 2.06951 2.08395 2.08401 2.07474 2.01499 1.88109 2.02169 2.09881 1.90848 2.11457 2.20144 2.28233 1.97620 2.02400 1.89019 2.06978 2.32266 2.37312 2.00102 1.90862 2.21447 2.23424 1.83369 2.07317 2.10772 2.10209 1.91255 1.89126 1.94868 1.89534 1.90384 1.91143 1.93543 1.90690 1.94541 1.90532 1.88240 1.88734 2.08165 2.08762 2.11366 2.08658 2.09017 2.10579 2.10758 2.08081 2.09479 2.10195 2.08435 2.09673 2.21532 2.15453 1.91333 2.08620 2.09864 2.09830 2.17483 1.94902 2.15933 1.92032 1.92052 1.82383 1.90832 1.94481 1.94477 0.00189 -3.13760 1.04733 -1.05646 3.13700 -0.06336 -2.86441 -2.47182 1.01031 0.07064 -3.03976 2.44063 -0.66976 -0.92909 -2.99447 1.18218 3.04218 0.97679 -1.12975 -3.07036 0.03115 -0.29049 2.81102 -2.73664 0.42665 0.80578 -2.31411 -0.06801 3.03812 3.11487 -0.06219 0.00114 -3.13590 3.10054 -0.03650 3.05551 -0.05192 -0.12359 3.05217 -0.84415 -2.94503 1.25336 2.33800 0.23712 -1.84768 -0.00181 -3.10271 3.11366 0.01276 -3.12728 -0.00980 -0.00731 3.11016 -3.14019 0.03970 0.02346 -3.07983 -0.01386 3.13343 -3.13096 0.01633 -0.01863 -3.14108 3.08431 -0.03814 0.01865 -3.13256 -3.12868 0.00330 -0.00220 -3.13418 3.12011 -0.01187 0.00553 -3.13398 -3.14043 0.00325</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">0.000105 0.000021 0.009358 0.001558</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">-2.957618e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 18 20 21 20 6 8 12 10 11 9 18 28 9 13 10 14 15 22 23 24 25 26 27 16 29 17 30 19 31 19 32 20 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2698 1.2653 1.3731 1.4859 1.2583 1.4318 1.4188 1.4834 1.4218 1.4294 1.4034 1.3786 1.0359 1.3939 1.5015 1.4708 1.4176 1.4188 1.1 1.1001 1.1079 1.1055 1.1001 1.1076 1.4106 1.0925 1.4111 1.0951 1.4147 1.0953 1.4141 1.0956 1.5408 1.0951 1.1028 1.1028 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">20 6 6 8 5 5 10 9 9 18 5 5 9 7 7 8 1 1 6 6 6 14 5 5 5 22 22 23 8 8 8 25 25 26 11 11 16 11 11 17 14 14 19 15 15 19 2 2 7 16 16 17 3 3 4 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">21 8 12 12 10 11 11 18 28 28 9 13 13 8 10 10 6 9 9 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 16 29 29 17 30 30 19 31 31 19 32 32 7 20 20 17 33 33 4 18 18 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.451 107.792 115.8572 120.276 109.34 121.1592 126.1183 130.7897 113.2139 115.9611 108.2907 118.5813 133.0946 135.9719 114.6486 109.354 126.8742 128.0126 105.0682 118.7784 120.7668 120.4431 109.5703 108.3698 111.659 108.5953 109.0796 109.5135 110.9013 109.2567 111.4511 109.1835 107.8478 108.1299 119.2689 119.611 121.1053 119.551 119.7617 120.6506 120.7548 119.2225 120.0219 120.4323 119.4248 120.1338 126.9312 123.4441 109.6241 119.5315 120.2429 120.2233 124.6028 111.6675 123.7296 110.0317 110.0443 104.5037 109.334 111.4229 111.4214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">21 21 20 20 20 8 8 12 12 6 6 12 12 6 6 6 8 8 8 5 5 11 11 5 5 10 10 18 18 28 28 9 9 28 28 5 5 13 13 5 5 5 9 9 9 7 7 8 8 6 6 15 15 6 6 14 14 11 11 29 29 11 11 30 30 14 14 31 31 15 15 32 32 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">20 20 21 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 18 18 18 18 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">4 18 34 35 36 10 11 10 11 9 13 9 13 22 23 24 22 23 24 1 9 1 9 14 15 14 15 8 10 8 10 2 20 2 20 7 10 7 10 25 26 27 25 26 27 1 6 1 6 16 29 16 29 17 30 17 30 19 31 19 31 19 32 19 32 17 33 17 33 16 33 16 33 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.1074 -179.783 60.0245 -60.5152 179.7524 -3.6291 -164.061 -141.6963 57.8719 4.0454 -174.1219 139.9121 -38.2552 -52.9694 -171.3064 67.9916 174.4893 56.1524 -64.5497 -175.9217 1.7848 -16.703 161.0036 -156.8156 24.4257 46.2148 -132.544 -3.7592 174.1534 178.5261 -3.5613 0.0163 -179.717 177.6803 -2.053 175.0168 -2.9725 -7.1873 174.8235 -48.4335 -168.8311 71.7354 133.9498 13.5521 -105.8814 -0.0615 -177.7329 178.401 0.7297 -179.1804 -0.5639 -0.4175 178.199 -179.9181 2.2731 1.3439 -176.4649 -0.7957 179.53 -179.3908 0.9348 -1.0684 -179.9715 176.7206 -2.1826 1.0694 -179.4793 -179.2588 0.1924 -0.1256 -179.577 178.7697 -0.6816 0.3006 -179.591 -179.9549</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.1268"
                                 y3="1.4157"
                                 z3="-0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3832"
                                 y3="1.2881"
                                 z3="0.8335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.8882"
                                 y3="1.3839"
                                 z3="0.2936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.7238"
                                 y3="-0.5824"
                                 z3="-0.9128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.3220"
                                 y3="-1.7363"
                                 z3="0.1877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.4746"
                                 y3="-0.3362"
                                 z3="0.1841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.0670"
                                 y3="-0.7069"
                                 z3="-0.3519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0229"
                                 y3="-2.0089"
                                 z3="-0.0665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7432"
                                 y3="-0.8832"
                                 z3="-0.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2071"
                                 y3="0.2433"
                                 z3="0.0456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7231"
                                 y3="0.3108"
                                 z3="0.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0698"
                                 y3="-2.5132"
                                 z3="1.1715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.5212"
                                 y3="-3.4110"
                                 z3="-0.1701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8538"
                                 y3="1.6762"
                                 z3="0.2800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.8340"
                                 y3="-0.4117"
                                 z3="-0.4383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.0830"
                                 y3="2.3128"
                                 z3="0.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.0633"
                                 y3="0.2246"
                                 z3="-0.6106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.7938"
                                 y3="0.3629"
                                 z3="0.1492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.1877"
                                 y3="1.5869"
                                 z3="-0.3377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.2597"
                                 y3="0.3138"
                                 z3="-0.2339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.2887"
                                 y3="1.4708"
                                 z3="0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.0571"
                                 y3="-2.1027"
                                 z3="1.3961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2150"
                                 y3="-3.5368"
                                 z3="0.8098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.5203"
                                 y3="-2.5576"
                                 z3="2.1190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0381"
                                 y3="-3.9557"
                                 z3="-0.9378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.5802"
                                 y3="-3.4561"
                                 z3="-0.4412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.4020"
                                 y3="-3.9361"
                                 z3="0.7830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.5888"
                                 y3="-1.4920"
                                 z3="-0.7324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.0262"
                                 y3="2.2696"
                                 z3="0.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7710"
                                 y3="-1.4644"
                                 z3="-0.6987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.1820"
                                 y3="3.3721"
                                 z3="0.3257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.9218"
                                 y3="-0.3381"
                                 z3="-0.9655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.1446"
                                 y3="2.0825"
                                 z3="-0.4725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.8120"
                                 y3="0.6024"
                                 z3="0.4251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.4555"
                                 y3="1.5468"
                                 z3="-1.0651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.6762"
                                 y3="2.3738"
                                 z3="0.4931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,21,19,16,17,14,15,8,11,9,18,10,20,7,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s2s7;s16s17;s3s4s18;s3;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.411341 0.000000 4.771004 2.564312 0.000000 5.093598 3.467959 2.312740 0.000000 3.474500 4.826237 6.950788 6.252542 0.000000 2.381233 4.235881 6.592113 6.299521 1.408396 0.000000 2.896300 2.342046 3.570334 2.718215 3.582758 3.601062 0.000000 3.426687 4.153459 5.942382 4.984936 1.395595 2.259033 2.440287 0.000000 2.384100 2.891746 4.744829 4.065060 2.259141 2.307889 1.351374 1.338746 0.000000 1.220168 2.902076 5.227289 5.090588 2.276403 1.400557 2.496481 2.266687 1.486107 0.000000 3.056627 5.264111 7.691879 7.556586 2.487165 1.417171 4.910224 3.595424 3.669383 2.517186 0.000000 4.653050 5.864583 8.023208 7.363783 1.459672 2.463443 4.764093 2.483215 3.507682 3.512206 3.123381 0.000000 4.845522 5.153232 6.502059 5.120003 2.515955 3.682807 3.120049 1.491617 2.537651 3.732406 4.940546 3.052739 0.000000 3.005724 5.280450 7.747528 7.996503 3.741669 2.441545 5.503884 4.687796 4.435067 3.018802 1.398350 4.354366 6.121505 0.000000 4.383274 6.569655 8.935135 8.572644 2.908021 2.441280 5.909011 4.191057 4.610740 3.717202 1.398316 3.181220 5.294856 2.415797 0.000000 4.305855 6.587020 9.021082 9.326463 4.901506 3.718443 6.866741 5.963705 5.794008 4.394231 2.422237 5.336230 7.351028 1.394973 2.789767 0.000000 5.359088 7.659427 10.059518 9.824963 4.298807 3.718173 7.195540 5.581577 5.929517 4.900370 2.422113 4.430854 6.678193 2.789660 1.394899 2.416037 0.000000 2.871545 1.221824 2.334481 2.397152 4.620382 4.325413 1.387015 3.653744 2.417531 3.005069 5.518953 5.742095 4.416898 5.799763 6.698723 7.148023 7.894963 0.000000 5.327512 7.666780 10.097698 10.162403 5.124777 4.213989 7.608705 6.336693 6.427596 5.172867 2.796818 5.367477 7.589376 2.415909 2.415994 1.394810 1.394923 8.089474 0.000000 4.283269 2.368513 1.348474 1.216334 5.961211 5.786140 2.421505 4.834608 3.715701 4.476091 6.986989 7.073164 5.277745 7.260999 8.128721 8.585639 9.331034 1.515929 9.533359 0.000000 6.162182 3.994815 1.430857 2.742765 8.260663 7.972650 4.764317 7.167634 6.026536 6.610839 9.086153 9.331533 7.558424 9.148686 10.306167 10.406245 11.437244 3.668808 11.482362 2.348775 0.000000 4.948322 6.435131 8.746409 8.257405 2.145938 2.663414 5.591079 3.410923 4.278478 3.930657 2.804168 1.092573 4.119328 3.945516 2.613059 4.712706 3.669879 6.470469 4.599855 7.876035 10.100752 0.000000 5.538857 6.665108 8.656512 7.735811 2.103867 3.344179 5.262452 2.847907 4.087145 4.347967 3.962963 1.095293 2.909093 5.278648 3.734323 6.180653 4.927320 6.382173 6.033739 7.605141 9.900652 1.763384 0.000000 4.798042 5.628431 7.741859 7.216787 2.108027 2.946276 4.732775 2.731108 3.613046 3.724047 3.759091 1.096211 3.183707 4.804707 4.061758 5.859553 5.267277 5.569640 6.054922 6.869460 9.035552 1.758202 1.776357 0.000000 5.453894 6.041327 7.368589 5.835706 2.800158 4.052527 3.915281 2.133756 3.267834 4.315928 5.129014 3.264622 1.094933 6.413229 5.217115 7.533124 6.544815 5.277455 7.589395 6.098786 8.389306 4.242058 2.822849 3.673639 0.000000 5.102458 4.977660 5.908333 4.285181 3.431617 4.410961 2.793394 2.158697 2.721753 4.137267 5.736698 4.100288 1.094080 6.820630 6.211436 8.102661 7.596864 4.050452 8.440796 4.629777 6.830165 5.168357 3.996881 4.120076 1.764966 0.000000 5.416832 5.587483 6.976238 5.727215 2.857565 4.103607 3.806305 2.139969 3.209105 4.287440 5.329450 2.878432 1.094686 6.507776 5.644171 7.721417 7.008784 4.960223 7.937521 5.829029 8.029930 3.962653 2.647423 2.716688 1.776295 1.765565 0.000000 3.878393 3.197385 3.822397 2.327690 4.025000 4.322854 1.016581 2.700824 2.030163 3.381362 5.658141 5.135196 2.876406 6.378428 6.519655 7.726244 7.843225 2.063952 8.373134 2.510244 4.798329 6.064623 5.443903 5.113774 3.607300 2.227052 3.612777 0.000000 2.409010 4.520838 6.980263 7.493645 4.094093 2.704865 5.160222 4.798446 4.272045 2.790431 2.177454 4.810795 6.280081 1.085240 3.413654 2.128887 3.874016 5.208055 3.383314 6.642892 8.377778 4.552894 5.811528 5.069595 6.726383 6.855045 6.665075 6.113347 0.000000 4.895493 6.913615 9.169472 8.543149 2.618632 2.706589 5.897145 3.884564 4.584981 4.021393 2.179187 2.737099 4.742536 3.415037 1.086257 3.874860 2.128502 6.866918 3.383459 8.238336 10.503349 2.303317 2.998591 3.768311 4.494250 5.715638 5.071357 6.359949 4.338186 0.000000 4.743854 6.906719 9.285607 9.822689 5.856142 4.593643 7.493156 6.840334 6.525873 5.066328 3.406006 6.309796 8.269000 2.154595 3.875815 1.086061 3.400015 7.599225 2.153711 8.996035 10.646497 5.690746 7.199746 6.742545 8.512637 8.967463 8.638979 8.403736 2.443662 4.960852 0.000000 6.370206 8.651818 11.018472 10.648533 4.943986 4.593383 8.020813 6.240131 6.737365 5.832508 3.405944 4.912813 7.182453 3.875732 2.154592 3.399968 1.086097 8.814513 2.153755 10.228546 12.382531 4.110654 5.208046 5.814940 6.906933 8.141058 7.482867 8.591632 4.960055 2.442473 4.296474 0.000000 6.323883 8.663722 11.081409 11.199003 6.186806 5.300013 8.673273 7.412317 7.506279 6.237387 3.882842 6.358238 8.643083 3.400103 3.400158 2.153981 2.154083 9.123515 1.086024 10.556263 12.457826 5.526321 6.975857 7.044895 8.600332 9.505241 8.980969 9.440173 4.274074 4.273832 2.480321 2.480321 0.000000 6.748357 4.500138 2.080635 2.748510 8.466867 8.343068 4.983274 7.290572 6.273970 7.038518 9.548672 9.441951 7.485707 9.726345 10.728988 11.033012 11.926364 4.034775 12.064158 2.651755 1.094209 10.279083 9.938194 9.070949 8.340122 6.677846 7.862199 4.854043 8.997013 10.841332 11.337952 12.843986 13.071720 0.000000 6.417832 4.500582 2.080632 2.748722 8.534504 8.245767 4.984651 7.417449 6.275452 6.879172 9.323408 9.703954 7.784390 9.406865 10.492970 10.631168 11.603342 4.035367 11.665969 2.651928 1.094163 10.481694 10.224275 9.518297 8.512376 7.013331 8.373920 4.929134 8.684513 10.666906 10.882208 12.520396 12.625398 1.799911 0.000000 6.637996 4.441223 2.053447 3.811501 8.997633 8.595064 5.607982 7.986715 6.798242 7.219356 9.635255 10.041689 8.472766 9.557874 10.912874 10.766280 11.985536 4.385774 11.918958 3.257545 1.093383 10.751353 10.681242 9.702828 9.337659 7.799350 8.903059 5.757873 8.704531 11.193576 10.905280 12.968867 12.860410 1.777899 1.777815 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6745727 0.1522552 0.1285741</array>
                  </module>
               </module>
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                             rows="240">1.13247 0.85916 0.97385 0.84809 1.27156 1.08490 1.04821 0.38698 0.21900 0.36906 1.13251 0.85912 0.98164 0.83848 1.30411 1.07847 1.00634 0.36544 0.25756 0.29437 1.13233 0.85929 0.95534 0.86775 1.04635 1.16618 1.23699 0.17418 0.32079 0.41942 1.13245 0.85922 0.97250 0.83714 1.27997 1.09103 1.03716 0.39620 0.29682 0.31985 1.15919 0.83100 0.82483 0.75379 1.03782 0.86684 1.15597 0.10785 0.05041 0.31796 1.15914 0.83096 0.82079 0.74487 1.00359 0.87297 1.20933 0.12547 0.04392 0.43033 1.15904 0.83115 0.82566 0.70466 0.98735 1.03731 1.14057 0.11600 0.17860 0.38994 1.17422 0.81404 0.75278 0.28447 0.82919 0.94593 0.84732 -0.08751 -0.06574 0.21476 1.17407 0.81402 0.74556 0.32490 0.85590 0.94641 0.88190 0.00812 0.02953 0.21453 1.17434 0.81398 0.78702 0.13986 0.85190 0.90357 0.80883 0.13067 0.08586 0.16481 1.17432 0.81407 0.76687 0.26956 0.83331 0.93303 0.83978 -0.09286 -0.13985 0.14499 1.17419 0.81435 0.73370 0.71886 0.93276 0.91199 0.87155 0.19945 0.16948 0.15779 1.17413 0.81432 0.72480 0.69651 0.93581 0.88564 0.94086 0.22297 0.15107 0.21645 1.17430 0.81406 0.75242 0.53743 0.94961 0.90888 0.78970 0.11552 0.09223 0.22887 1.17429 0.81407 0.74837 0.52293 0.91265 0.93969 0.80209 0.05354 0.20240 0.23510 1.17438 0.81409 0.75607 0.52203 0.91126 0.94081 0.77185 -0.02612 0.15161 0.21464 1.17437 0.81411 0.75513 0.51467 0.92508 0.92251 0.77851 0.10575 0.00717 0.23187 1.17438 0.81407 0.78711 0.25341 0.89427 0.83810 0.81382 0.11920 0.10683 0.14021 1.17437 0.81414 0.75471 0.51606 0.93155 0.91536 0.78312 0.12970 0.01509 0.21781 1.17450 0.81387 0.80417 0.25101 0.91930 0.80119 0.77782 0.11470 0.10019 0.14053 1.17427 0.81434 0.75140 0.65951 0.70282 0.99046 0.97893 0.05366 0.20330 0.19126 0.51116 0.20965 0.51413 0.24065 0.51515 0.24390 0.50993 0.23437 0.51315 0.25525 0.51188 0.23822 0.49001 0.18271 0.51074 0.18669 0.51973 0.22012 0.51950 0.24399 0.52054 0.24688 0.52040 0.24569 0.51417 0.24839 0.51385 0.24487 0.51492 0.23614</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1531 -5.9276 0.4129</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0528</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5433 -109.2235 -124.7102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8110 0.5701 -4.4509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6157 -0.0645 -15.5512 -4.8110 0.5701 -4.4509</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.5124 -14.3640 0.6895 23.3185 68.1476 3.7460 -2.2626 -1.7364 3.2496 13.4013</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6791.9463 -1765.5978 -307.6752 -385.2648 -231.3857 60.6285 13.1995 4.8031 -1.1311 -1536.8090 -1521.6706 -369.5435 -54.9744 32.5495 -19.4180</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="0.247456"
                                 y3="1.822276"
                                 z3="-0.159958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.396037"
                                 y3="-1.835968"
                                 z3="0.089567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.558586"
                                 y3="-0.184274"
                                 z3="-0.333982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.142178"
                                 y3="1.665575"
                                 z3="-0.386581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.294985"
                                 y3="-1.518316"
                                 z3="0.474326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.586619"
                                 y3="-0.129344"
                                 z3="0.285559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.990555"
                                 y3="0.066572"
                                 z3="0.038431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.115976"
                                 y3="-1.66595"
                                 z3="0.49649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.69003"
                                 y3="-0.423059"
                                 z3="0.234626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.371612"
                                 y3="0.586538"
                                 z3="0.10465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.888297"
                                 y3="0.305399"
                                 z3="-0.114354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.136802"
                                 y3="-2.226736"
                                 z3="1.469321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.692127"
                                 y3="-3.015082"
                                 z3="0.816559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.28499"
                                 y3="1.633862"
                                 z3="0.181535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.759875"
                                 y3="-0.565248"
                                 z3="-0.818063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.56059"
                                 y3="2.07915"
                                 z3="-0.223722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.04001"
                                 y3="-0.109962"
                                 z3="-1.198924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.200613"
                                 y3="-0.591011"
                                 z3="-0.02378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.447445"
                                 y3="1.211553"
                                 z3="-0.903452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.331197"
                                 y3="0.42747"
                                 z3="-0.265678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.711675"
                                 y3="0.722453"
                                 z3="-0.570902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.199303"
                                 y3="-2.068665"
                                 z3="1.232282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.919162"
                                 y3="-3.303117"
                                 z3="1.403974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.938821"
                                 y3="-1.871043"
                                 z3="2.499678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.203554"
                                 y3="-3.804937"
                                 z3="0.216912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.770302"
                                 y3="-3.010247"
                                 z3="0.598155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.558296"
                                 y3="-3.269266"
                                 z3="1.886256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.022593"
                                 y3="1.090702"
                                 z3="-0.114223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.591813"
                                 y3="2.301845"
                                 z3="0.698035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.420383"
                                 y3="-1.569825"
                                 z3="-1.091626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.863305"
                                 y3="3.10811"
                                 z3="-0.001548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.711178"
                                 y3="-0.783844"
                                 z3="-1.742662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.43915"
                                 y3="1.563502"
                                 z3="-1.206749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.582766"
                                 y3="1.255419"
                                 z3="-1.527708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.789796"
                                 y3="1.456597"
                                 z3="0.248335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.584216"
                                 y3="0.05657"
                                 z3="-0.597177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,21,19,16,17,14,15,8,11,9,18,10,20,7,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s2s7;s16s17;s3s4s18;s3;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.169145 0.000000 6.145458 2.753925 0.000000 4.398272 3.611681 2.330433 0.000000 3.557976 4.717481 7.028831 6.359328 0.000000 2.408457 5.270469 7.172225 6.040912 1.431757 0.000000 2.851412 2.365936 3.596173 2.714208 3.673778 3.591049 0.000000 3.568015 3.309576 5.701495 5.299921 1.418837 2.303146 2.593356 0.000000 2.464976 3.056114 4.907461 4.082354 2.279765 2.296082 1.403423 1.393875 0.000000 1.269835 4.479280 5.996149 4.666897 2.328022 1.421780 2.419625 2.337730 1.470804 0.000000 3.045823 6.642281 8.463915 7.166014 2.492213 1.429439 4.887083 3.644860 3.668359 2.541792 0.000000 4.755910 5.715657 8.163489 7.617089 1.483418 2.470434 4.933739 2.517120 3.573332 3.590645 3.079687 0.000000 5.023588 3.038084 5.746271 5.937924 2.511184 3.715122 3.433363 1.501516 2.656545 3.822306 4.971079 3.008393 0.000000 3.062471 7.528898 9.043241 7.448931 3.739261 2.450343 5.505293 4.749160 4.475994 3.096864 1.417650 4.228586 6.150886 0.000000 4.297728 7.324316 9.338801 8.222237 2.941818 2.476093 5.848096 4.238139 4.574935 3.695719 1.418761 3.259913 5.337977 2.461869 0.000000 4.321247 8.873230 10.369810 8.714111 4.908483 3.739159 6.858330 6.034463 5.834393 4.459064 2.440229 5.223197 7.390833 1.410557 2.826168 0.000000 5.270822 8.706675 10.634090 9.387491 4.336870 3.758985 7.140802 5.646213 5.914934 4.896769 2.445135 4.475363 6.734930 2.833140 1.411058 2.443987 0.000000 4.210901 1.265289 2.412819 2.471912 4.617186 4.819380 1.378596 3.307742 2.529429 3.763498 6.155208 5.778664 3.588146 6.859684 7.005709 8.210117 8.337880 0.000000 5.288256 9.406416 11.108796 9.614269 5.156878 4.256493 7.584324 6.418062 6.452579 5.212580 2.827195 5.330313 7.649656 2.455963 2.451980 1.414662 1.414111 8.877611 0.000000 4.787560 2.474646 1.373091 1.258273 5.998967 5.969460 2.387747 4.767745 3.772506 4.720049 7.222112 7.203474 5.124961 7.724098 8.170439 9.043986 9.432884 1.540791 9.830737 0.000000 7.057478 4.239716 1.485900 2.743314 8.379746 8.385748 4.805251 7.095564 6.182336 7.116727 9.619867 9.547553 7.220053 10.066287 10.553323 11.358923 11.797857 3.788414 12.173497 2.418027 0.000000 5.078500 6.697646 9.094214 8.394201 2.122218 2.694067 5.737521 3.419744 4.339384 4.039491 2.747058 1.100037 4.026383 3.849690 2.603540 4.601893 3.624291 6.687308 4.513905 8.073599 10.453196 0.000000 5.613389 5.668468 8.286397 8.039516 2.106978 3.381460 5.339044 2.765074 4.058324 4.383214 4.033104 1.100106 2.691998 5.266270 3.977638 6.212514 5.168270 5.967085 6.176993 7.468065 9.726083 1.786648 0.000000 4.855408 5.854108 8.190600 7.603729 2.154296 2.838994 5.025145 2.876981 3.760050 3.772533 3.531510 1.107859 3.326199 4.412518 4.003592 5.467596 5.137941 5.866865 5.778767 7.227965 9.538646 1.798378 1.803272 0.000000 5.657824 3.753000 6.487608 6.767825 2.746000 4.088938 4.267764 2.158958 3.416734 4.430403 5.154041 3.088125 1.105510 6.461557 5.222598 7.583779 6.569048 4.401093 7.638991 5.931576 7.967029 3.952854 2.483317 3.679774 0.000000 5.291443 2.068964 4.817271 5.334680 3.411330 4.434663 3.135062 2.134072 2.827134 4.215235 5.762267 4.079005 1.100083 6.877303 6.210197 8.164412 7.617184 2.878419 8.495546 4.372904 6.302136 5.097614 3.787777 4.321014 1.797659 0.000000 5.546173 3.651741 6.280887 6.508660 2.914450 4.125773 4.073529 2.167422 3.293347 4.348111 5.353472 2.919633 1.107598 6.458915 5.768159 7.698087 7.130257 4.219376 7.995570 5.703636 7.735343 3.998584 2.524190 2.926927 1.788713 1.787527 0.000000 2.385460 3.239332 3.765249 2.212983 4.261419 3.830764 1.035940 3.406947 2.046678 2.456483 4.973283 5.550998 4.415196 5.343495 6.055948 6.657877 7.245587 2.055254 7.512587 2.406754 4.725638 6.250030 6.094916 5.594391 5.233148 4.170002 5.015516 0.000000 2.542076 7.303840 8.583406 6.850391 4.040475 2.662937 5.140975 4.807925 4.290728 2.867695 2.175701 4.616271 6.250442 1.092459 3.447194 2.185249 3.925422 6.514740 3.450816 7.236718 9.521532 4.444752 5.689148 4.591875 6.733375 6.874325 6.509404 4.839357 0.000000 4.737279 6.923123 9.116778 8.255738 2.640488 2.708193 5.764813 3.877781 4.468725 3.921221 2.180514 2.938972 4.758432 3.450055 1.095110 3.920248 2.183095 6.777607 3.446804 8.047258 10.401167 2.387104 3.389098 3.896566 4.454314 5.645651 5.252215 6.136750 4.345025 0.000000 4.794217 9.626471 10.934629 9.128410 5.862012 4.615214 7.498530 6.916135 6.585169 5.152174 3.430535 6.169104 8.308164 2.167488 3.921455 1.095334 3.438157 8.871909 2.179812 9.580942 11.831977 5.575862 7.193559 6.292909 8.573855 9.044262 8.580704 7.176226 2.509811 5.015314 0.000000 6.256921 9.349085 11.373277 10.243399 4.995723 4.642632 7.950609 6.304573 6.709344 5.813903 3.436058 5.017463 7.247782 3.928641 2.170311 3.439152 1.095552 9.078092 2.180697 10.222429 12.568581 4.100070 5.534206 5.780150 6.924665 8.149161 7.658503 8.122620 5.020848 2.507859 4.347145 0.000000 6.284887 10.486551 12.155744 10.613557 6.227845 5.351613 8.651659 7.503337 7.539840 6.284047 3.922335 6.327515 8.712768 3.446884 3.444005 2.182023 2.181316 9.948185 1.095142 10.870904 13.193023 5.444091 7.136536 6.766585 8.658664 9.569324 9.049120 8.545072 4.356071 4.352465 2.514282 2.515389 0.000000 6.988848 4.725197 2.132286 2.725228 8.588405 8.482002 4.995453 7.379101 6.375535 7.174634 9.622949 9.855884 7.644108 10.021843 10.525619 11.249591 11.707317 4.136431 12.046477 2.710679 1.102791 10.693734 10.082548 9.930359 8.327379 6.773109 8.271769 4.777054 9.498518 10.403612 11.695048 12.463782 13.029514 0.000000 7.058565 4.731151 2.132470 2.730691 8.617706 8.525311 5.000894 7.372364 6.382824 7.215498 9.753066 9.733545 7.582898 10.076567 10.794472 11.377244 12.020523 4.141132 12.293768 2.714410 1.102824 10.638502 9.991813 9.608875 8.429906 6.728327 7.990504 4.794950 9.430338 10.733241 11.772200 12.855271 13.309159 1.799350 0.000000 8.040147 4.646951 2.056807 3.805375 9.081222 9.215097 5.629666 7.741950 6.960729 8.004289 10.486590 10.197161 7.676886 11.010626 11.363268 12.317736 12.639656 4.468122 13.086328 3.290835 1.097915 11.142164 10.276492 10.197766 8.369477 6.681002 8.160403 5.677528 10.500972 11.135117 12.829943 13.371086 14.117267 1.818249 1.818260 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7288885 0.1368037 0.1190631</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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10196 LenP2D= 32404.</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= 240 RedAO= T EigKep= 9.31D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.80088384409</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.72957294126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.071310902829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.67807568870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.948502747436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.21995108672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.541875398023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.23509057153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015139484808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31429031361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079199742078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31812262121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003832307605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31908002932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000957408105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31916200770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081978383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31917560395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013596246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31917797272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002368772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939034573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212373008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939056176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939061227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939075947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939079807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939079981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939080005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939080014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.31939080013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1006.31939080</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">1.003280190390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.643112215479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.987899068496e+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=425391082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194782 IEndB=      194782 NGot=  4160749568 MDV=  3742357127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3742357127 LenY=  3742299086</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=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.53671148e-01 -2.33208286e+00 1.62432033e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015760780 0.065386731 -0.011501254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013676056 0.029201192 0.038226309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003787981 0.010776437 0.008615554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036056182 -0.043637062 -0.033822985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023306969 -0.008334911 -0.019816142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004202727 0.004763484 0.013946529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031632748 -0.002909837 -0.004994536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961801 -0.040696698 0.002368128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039155538 0.028346892 0.011892550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026629500 -0.030187268 -0.007642901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009508665 -0.011157479 0.002396065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001377785 -0.007778513 0.008795729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006773949 -0.001693519 0.001361254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009038021 0.017288595 0.010176949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008081652 -0.014312179 -0.006758260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514280 0.003286903 -0.000439359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004940363 -0.002465583 -0.001466624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017126130 -0.010934834 -0.013873324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015156559 0.007339531 -0.002334234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041013682 0.019035556 0.017631354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024313925 0.006146406 -0.002134490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095676 0.006073270 -0.004722286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087258 -0.004552554 -0.002999950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003361223 -0.001252525 0.009340569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002945452 -0.005717500 -0.003950498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005079728 0.001614030 -0.000562509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203000 -0.006623897 0.005427417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009248196 -0.000285957 -0.006248410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007833708 -0.001847914 -0.000329232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004865839 -0.005124791 -0.001107031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827700 0.005822865 0.001421913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004419428 -0.004000563 -0.002072511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006042187 0.002911824 -0.000788074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004610235 -0.006205564 -0.000895638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003184297 -0.002584391 -0.006516192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002898147 0.004309825 0.003376120</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065386731</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015462260</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">-1006.37478611957</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37491582071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129701142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37491610314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483752633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078576810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483057861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006947714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483859870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008020091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483854403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483870915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483871130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483871192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483871202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483871201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1006.37483871</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.001735919660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.565040730814e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.949492458687e+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=425391082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194782 IEndB=      194782 NGot=  4160749568 MDV=  3742357127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3742357127 LenY=  3742299086</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=  28920 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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.823880 -18.778098 -18.751273 -18.740399 -14.088679 -14.083981 -14.054739 -10.043454 -10.020928 -10.005427 -9.973004 -9.965363 -9.959353 -9.958681 -9.953471 -9.920345 -9.918832 -9.915897 -9.914240 -9.914196 -9.902882 -1.029055 -0.992497 -0.960805 -0.949080 -0.934196 -0.872642 -0.824608 -0.777114 -0.751730 -0.697201 -0.689070 -0.686783 -0.663948 -0.645200 -0.616373 -0.574925 -0.568731 -0.550165 -0.539862 -0.511991 -0.500216 -0.481149 -0.461347 -0.452733 -0.441055 -0.439835 -0.435863 -0.419447 -0.412554 -0.402581 -0.401237 -0.396498 -0.393204 -0.385760 -0.384767 -0.378151 -0.375098 -0.370287 -0.353676 -0.351111 -0.344913 -0.335133 -0.327462 -0.315975 -0.314819 -0.299485 -0.290164 -0.271659 -0.266895 -0.253260 -0.238089 -0.218843 -0.210701 -0.206881 -0.183777 -0.101833 -0.065839 -0.047948 -0.035576 0.011182 0.031011 0.047581 0.056687 0.070817 0.078457 0.083618 0.087746 0.094678 0.096416 0.107280 0.118385 0.124693 0.129787 0.134527 0.137907 0.142736 0.150204 0.154407 0.159495 0.164711 0.166214 0.171500 0.183086 0.185885 0.199605 0.203390 0.207563 0.215157 0.216320 0.221630 0.224310 0.232862 0.240541 0.245961 0.256719 0.267943 0.268366 0.272987 0.276142 0.284060 0.286121 0.289560 0.296020 0.309143 0.323630 0.329716 0.335171 0.341035 0.343126 0.350130 0.352914 0.363939 0.367079 0.371965 0.374939 0.384120 0.386434 0.398656 0.402320 0.406371 0.413451 0.418478 0.431308 0.432486 0.443591 0.453081 0.458155 0.473861 0.476583 0.487353 0.498940 0.513262 0.525195 0.530763 0.561532 0.570131 0.581966 0.601078 0.602980 0.612653 0.621503 0.644407 0.647571 0.654341 0.679861 0.692041 0.697134 0.714200 0.721965 0.736814 0.752956 0.774438 0.781758 0.798959 0.813713 0.826254 0.838245 0.845057 0.858767 0.871628 0.895254 0.901728 0.907034 0.918914 0.943560 0.951078 0.964785 0.981819 0.992461 1.006265 1.022995 1.032253 1.036185 1.038951 1.045399 1.068257 1.078717 1.089671 1.102720 1.113484 1.119854 1.130167 1.151081 1.174076 1.186563 1.228868 1.255743 1.286924 1.313489 1.339975 1.414802 1.451860 1.484332 1.534203 1.621476 1.692430 1.712669 1.724199 22.286787 22.325703 22.367417 22.495874 22.527625 22.528435 22.539363 22.548279 22.571141 22.621710 22.632312 22.667303 22.704205 22.760284 31.463906 31.492382 31.521772 41.493393 41.514765 41.551629 41.570439</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.115583 29.117043 29.117158 29.117706 22.047368 22.044930 22.044259 15.956129 15.956946 15.955163 15.956343 15.956450 15.958270 15.953741 15.956746 15.954684 15.955997 15.955782 15.955434 15.955298 15.954860 2.477972 1.928282 2.505301 2.798776 2.538038 2.212169 1.874132 1.642764 1.678314 1.591935 1.673584 1.672790 1.681619 1.648883 1.729628 1.674829 1.537601 1.620568 1.618381 1.528034 1.577346 1.736984 1.326008 1.328748 1.550256 1.385855 1.330067 2.395648 1.388808 1.486532 1.254994 1.290247 1.537424 1.222753 1.212366 1.436124 1.167908 1.862093 2.187337 1.540668 1.490086 1.299208 1.402893 1.395204 2.235947 1.652854 1.707402 2.281227 2.358251 1.580898 1.182434 2.308559 2.507980 1.626627 2.000735 2.226848 1.789483 1.400142 1.786528 2.330404 2.097744 2.540886 2.190584 1.862885 1.268779 1.513090 1.417884 1.595921 1.499318 1.168070 1.163878 1.128133 1.415506 1.064779 1.699475 2.032030 1.374537 1.594655 1.574127 2.218459 1.123406 1.436270 1.602250 1.582078 1.729314 1.742028 1.624621 1.599068 1.233046 1.123038 1.394366 1.509797 1.917484 1.392137 1.780891 1.520199 1.575689 1.671842 1.644294 2.359390 1.504224 1.871483 1.367074 2.095408 2.264943 1.838532 1.633446 1.609430 1.799789 1.922758 1.827675 1.743984 1.556559 1.666217 1.482669 2.015578 1.735563 1.643753 1.867557 1.690748 1.986609 1.831253 2.327418 2.697243 1.963669 2.742870 1.900728 2.044513 2.183388 2.610916 1.962461 2.127798 2.123908 2.891730 2.410179 2.089473 2.830098 2.388776 2.305065 1.928600 2.991594 2.143827 1.964839 2.444426 2.407494 2.880501 2.549750 2.446550 2.459085 2.572208 2.585985 2.468145 2.838526 2.572797 2.676412 2.862248 2.730844 2.630709 2.675848 2.854970 2.832426 2.910933 2.722026 2.865685 2.836346 2.955694 2.892656 2.885389 2.789443 2.748457 2.927046 2.913653 2.526594 2.843485 2.869280 2.691656 2.636661 2.665735 2.814156 2.691349 2.828477 2.675689 2.744662 2.620254 2.718153 2.847751 2.702828 2.755149 2.733856 2.870733 3.926818 3.888067 3.260538 4.071110 5.101401 5.135388 5.231470 5.331128 57.407995 57.414179 57.412493 57.390962 57.395630 57.403797 57.388537 57.405503 57.406715 57.392025 57.391301 57.396324 57.390440 57.381472 80.084546 80.072414 80.057955 105.848709 105.844073 105.843288 105.842707</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.001735919660D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10430.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-11T12:30:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.193273 -0.118040 -0.178624 -0.222356 -0.105664 -0.241376 -0.370272 0.290539 0.005056 0.139148 0.456781 -0.684120 -0.762555 -0.363019 -0.405132 -0.230609 -0.229172 0.058592 -0.251902 0.102710 -0.519937 0.279194 0.245224 0.240949 0.255695 0.231603 0.249894 0.327281 0.302568 0.260149 0.236502 0.232587 0.233911 0.237445 0.241276 0.248947</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="71">-14.08398 -14.05474 -10.04345 -10.02093 -10.00543 -9.97300 -9.96536 -9.95935 -9.95868 -9.95347 -9.92035 -9.91883 -9.91590 -9.91424 -9.91420 -9.90288 -1.02906 -0.99250 -0.96080 -0.94908 -0.93420 -0.87264 -0.82461 -0.77711 -0.75173 -0.69720 -0.68907 -0.68678 -0.66395 -0.64520 -0.61637 -0.57492 -0.56873 -0.55017 -0.53986 -0.51199 -0.50022 -0.48115 -0.46135 -0.45273 -0.44106 -0.43983 -0.43586 -0.41945 -0.41255 -0.40258 -0.40124 -0.39650 -0.39320 -0.38576 -0.38477 -0.37815 -0.37510 -0.37029 -0.35368 -0.35111 -0.34491 -0.33513 -0.32746 -0.31598 -0.31482 -0.29948 -0.29016 -0.27166 -0.26690 -0.25326 -0.23809 -0.21884 -0.21070 -0.20688 -0.18378</array>
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                                rows="240">1.13252 0.85918 0.97125 0.87099 1.27858 1.02419 1.07324 0.43661 0.22863 0.39317 1.13252 0.85918 0.97475 0.85966 1.31039 1.03466 1.03144 0.43227 0.20934 0.38166 1.13242 0.85924 0.95807 0.88519 0.97934 1.19399 1.23821 0.13979 0.37475 0.45263 1.13255 0.85914 0.97672 0.86187 1.29359 1.05405 1.02361 0.44504 0.20996 0.38315 1.15937 0.83083 0.83716 0.77588 0.98749 0.88701 1.13201 0.09178 0.10132 0.32259 1.15924 0.83090 0.82443 0.76508 0.99329 0.87382 1.18543 0.12676 0.07875 0.41750 1.15912 0.83112 0.82707 0.73263 0.96503 1.03206 1.13090 0.07292 0.18809 0.44385 1.17439 0.81405 0.76456 0.30120 0.79675 0.93630 0.81992 -0.09156 -0.05393 0.18471 1.17417 0.81411 0.74262 0.38240 0.82962 0.91326 0.89569 -0.01631 -0.02274 0.24121 1.17443 0.81398 0.78261 0.20926 0.85094 0.88035 0.79293 0.16912 0.08359 0.17743 1.17437 0.81410 0.76431 0.31930 0.80532 0.93619 0.83898 -0.06446 -0.13125 0.08989 1.17424 0.81433 0.73478 0.72565 0.90893 0.91731 0.86618 0.17148 0.17160 0.16614 1.17414 0.81430 0.72117 0.72632 0.97648 0.85640 0.92158 0.27034 0.14123 0.19317 1.17437 0.81407 0.75432 0.55173 0.91252 0.90139 0.80535 0.09476 0.11978 0.23125 1.17435 0.81410 0.74999 0.53693 0.90146 0.92231 0.80186 0.07467 0.20981 0.19703 1.17442 0.81413 0.75626 0.53192 0.89002 0.92499 0.78819 0.01532 0.14200 0.17601 1.17442 0.81415 0.75552 0.52744 0.89815 0.90814 0.79794 0.07810 0.03740 0.21905 1.17447 0.81413 0.78549 0.27461 0.86368 0.86744 0.77677 0.13713 0.05346 0.16615 1.17441 0.81418 0.75491 0.53586 0.91386 0.89468 0.79639 0.15375 0.01526 0.19529 1.17462 0.81393 0.80504 0.28900 0.84051 0.86970 0.73699 0.08931 0.07842 0.17247 1.17437 0.81431 0.75329 0.67675 0.77419 0.88139 0.97375 0.11443 0.14162 0.19475 0.51053 0.21779 0.51091 0.23419 0.50860 0.24823 0.50695 0.25938 0.49506 0.17059 0.50659 0.25796 0.46880 0.14576 0.50959 0.20728 0.51365 0.22338 0.51517 0.25347 0.51563 0.25443 0.51535 0.25227 0.50896 0.24409 0.50907 0.24493 0.51228 0.24422</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.268353 -0.225864 -0.213632 -0.239667 -0.125430 -0.255189 -0.382795 0.353601 0.045966 0.065350 0.453246 -0.650649 -0.795130 -0.359525 -0.382517 -0.213256 -0.210300 0.086681 -0.248599 0.130009 -0.498851 0.271682 0.254906 0.243168 0.233670 0.334348 0.235445 0.385442 0.283131 0.262968 0.231362 0.229945 0.232384 0.246951 0.246004 0.243497</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">9.98090846e-01 -1.04921479e+00 5.89555884e-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">2.5369 -2.6668 1.4985</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9741</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.7758 -123.2531 -119.5586</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.9834 2.1305 -1.1866</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.7534 -11.7239 -8.0294 -11.9834 2.1305 -1.1866</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-112.6406 17.7252 14.2684 64.0120 87.4843 -45.1396 -6.7568 5.1177 19.6879 0.7435</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7125.3187 -1598.4208 -429.8358 -432.8646 22.7925 -137.0484 182.1163 72.0152 181.5547 -1834.2444 -1582.1540 -337.3913 61.7961 22.6203 -93.2614</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">-1006.3748387</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.089E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.734E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.6861407,-8.7164569,-5.9696838,-8.9093379,1.5839643,-0.8822054</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9980908 -1.0492148 0.5895559</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="0.24745633"
                        y3="1.8222764"
                        z3="-0.15995848">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012136 -0.000085211 0.000012279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017506 -0.000037253 0.000010703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000089889 -0.000005541 0.000010782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026435 0.000079603 -0.000017556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000065634 -0.000064003 -0.000024105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000054737 0.000052290 0.000013347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015166 0.000031265 0.000080876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034962 0.000088200 0.000038261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000069360 -0.000169811 -0.000060090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000076119 0.000107362 -0.000012330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013323 -0.000002896 0.000004196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020519 0.000029437 -0.000004372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025331 0.000031783 0.000020903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003102 0.000003110 0.000000383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006652 -0.000002087 -0.000003368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001851 -0.000004293 -0.000001930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007938 0.000008144 0.000005791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000034064 0.000003825 -0.000027493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001291 0.000005061 0.000004158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000100114 -0.000105806 0.000021384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000061479 0.000037278 -0.000017428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016015 -0.000017301 -0.000001432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005241 0.000000416 0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009361 0.000007345 0.000000499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005778 -0.000003210 -0.000027599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007015 -0.000009251 -0.000015729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001955 -0.000002859 -0.000017059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024281 0.000033015 -0.000017390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000882 0.000000459 0.000002316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001460 0.000004513 0.000002324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003393 0.000002456 0.000005662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000488 0.000001446 0.000000391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003326 0.000002105 0.000001099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009604 -0.000003322 0.000005089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009134 -0.000006969 0.000001180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000009897 -0.000009300 0.000000700</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.39603727"
                        y3="-1.8359678"
                        z3="0.08956676"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.55858588"
                        y3="-0.18427408"
                        z3="-0.33398217"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.14217754"
                        y3="1.6655748"
                        z3="-0.38658114"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.29498462"
                        y3="-1.51831607"
                        z3="0.47432599"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.58661944"
                        y3="-0.12934411"
                        z3="0.28555863"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.990555"
                        y3="0.0665717"
                        z3="0.03843113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11597629"
                        y3="-1.66594967"
                        z3="0.49648965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.69002985"
                        y3="-0.42305863"
                        z3="0.23462553"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.37161245"
                        y3="0.58653815"
                        z3="0.10465031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.88829717"
                        y3="0.30539866"
                        z3="-0.11435355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.13680234"
                        y3="-2.22673566"
                        z3="1.46932086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6921272"
                        y3="-3.01508163"
                        z3="0.81655879"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.28498998"
                        y3="1.63386198"
                        z3="0.18153527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75987547"
                        y3="-0.56524811"
                        z3="-0.818063"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.56059002"
                        y3="2.07914977"
                        z3="-0.22372179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.04000959"
                        y3="-0.10996187"
                        z3="-1.19892443"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.20061337"
                        y3="-0.59101117"
                        z3="-0.02378046"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.44744542"
                        y3="1.21155334"
                        z3="-0.90345223"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.33119692"
                        y3="0.42746991"
                        z3="-0.26567764"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.71167508"
                        y3="0.7224526"
                        z3="-0.5709024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.19930309"
                        y3="-2.06866499"
                        z3="1.23228193"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.91916186"
                        y3="-3.30311693"
                        z3="1.40397394"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.93882054"
                        y3="-1.87104287"
                        z3="2.49967824"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20355367"
                        y3="-3.80493693"
                        z3="0.2169118"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.77030166"
                        y3="-3.01024698"
                        z3="0.59815515"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.55829557"
                        y3="-3.26926608"
                        z3="1.88625578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.02259338"
                        y3="1.09070186"
                        z3="-0.11422282"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.59181317"
                        y3="2.30184521"
                        z3="0.69803505"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.42038253"
                        y3="-1.56982491"
                        z3="-1.09162581"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.86330463"
                        y3="3.10810998"
                        z3="-0.00154752"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.71117783"
                        y3="-0.78384386"
                        z3="-1.74266195"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.43915007"
                        y3="1.56350234"
                        z3="-1.20674942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.58276585"
                        y3="1.25541915"
                        z3="-1.52770766"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.78979599"
                        y3="1.45659662"
                        z3="0.24833489"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.584216"
                        y3="0.05656987"
                        z3="-0.59717724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,21,19,16,17,14,15,8,11,9,18,10,20,7,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s2s7;s16s17;s3s4s18;s3;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s21;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000044139</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15N3O4)]</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="0.24746"
                        y3="1.82228"
                        z3="-0.15996"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.39604"
                        y3="-1.83597"
                        z3="0.08957"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.55859"
                        y3="-0.18427"
                        z3="-0.33398"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.14218"
                        y3="1.66558"
                        z3="-0.38658"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.29499"
                        y3="-1.51832"
                        z3="0.47433"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.58662"
                        y3="-0.12934"
                        z3="0.28556"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.99056"
                        y3="0.06657"
                        z3="0.03843"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11598"
                        y3="-1.66595"
                        z3="0.49649"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.69003"
                        y3="-0.42306"
                        z3="0.23463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.37161"
                        y3="0.58654"
                        z3="0.10465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8883"
                        y3="0.3054"
                        z3="-0.11435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1368"
                        y3="-2.22674"
                        z3="1.46932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.69213"
                        y3="-3.01508"
                        z3="0.81656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.28499"
                        y3="1.63386"
                        z3="0.18154"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75988"
                        y3="-0.56525"
                        z3="-0.81806"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.56059"
                        y3="2.07915"
                        z3="-0.22372"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.04001"
                        y3="-0.10996"
                        z3="-1.19892"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.20061"
                        y3="-0.59101"
                        z3="-0.02378"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.44745"
                        y3="1.21155"
                        z3="-0.90345"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.3312"
                        y3="0.42747"
                        z3="-0.26568"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.71168"
                        y3="0.72245"
                        z3="-0.5709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1993"
                        y3="-2.06867"
                        z3="1.23228"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.91916"
                        y3="-3.30312"
                        z3="1.40397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.93882"
                        y3="-1.87104"
                        z3="2.49968"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20355"
                        y3="-3.80494"
                        z3="0.21691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.7703"
                        y3="-3.01025"
                        z3="0.59816"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.5583"
                        y3="-3.26927"
                        z3="1.88626"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.02259"
                        y3="1.0907"
                        z3="-0.11422"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.59181"
                        y3="2.30185"
                        z3="0.69804"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.42038"
                        y3="-1.56983"
                        z3="-1.09163"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.86331"
                        y3="3.10811"
                        z3="-0.00155"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.71118"
                        y3="-0.78384"
                        z3="-1.74266"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.43915"
                        y3="1.5635"
                        z3="-1.20675"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.58277"
                        y3="1.25542"
                        z3="-1.52771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.7898"
                        y3="1.4566"
                        z3="0.24834"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.58422"
                        y3="0.05657"
                        z3="-0.59718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</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/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,21,19,16,17,14,15,8,11,9,18,10,20,7,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s2s7;s16s17;s3s4s18;s3;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s21;/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-21488.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=000044139-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=3GB</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">000044139</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000136 0.000048 0.036889 0.009303</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">-3.614169e-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">1607.4375080327</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.247456"
                                 y3="1.822276"
                                 z3="-0.159958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.396037"
                                 y3="-1.835968"
                                 z3="0.089567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.558586"
                                 y3="-0.184274"
                                 z3="-0.333982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.142178"
                                 y3="1.665575"
                                 z3="-0.386581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.294985"
                                 y3="-1.518316"
                                 z3="0.474326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.586619"
                                 y3="-0.129344"
                                 z3="0.285559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.990555"
                                 y3="0.066572"
                                 z3="0.038431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.115976"
                                 y3="-1.66595"
                                 z3="0.49649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.69003"
                                 y3="-0.423059"
                                 z3="0.234626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.371612"
                                 y3="0.586538"
                                 z3="0.10465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.888297"
                                 y3="0.305399"
                                 z3="-0.114354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.136802"
                                 y3="-2.226736"
                                 z3="1.469321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.692127"
                                 y3="-3.015082"
                                 z3="0.816559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.28499"
                                 y3="1.633862"
                                 z3="0.181535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.759875"
                                 y3="-0.565248"
                                 z3="-0.818063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.56059"
                                 y3="2.07915"
                                 z3="-0.223722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.04001"
                                 y3="-0.109962"
                                 z3="-1.198924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.200613"
                                 y3="-0.591011"
                                 z3="-0.02378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.447445"
                                 y3="1.211553"
                                 z3="-0.903452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.331197"
                                 y3="0.42747"
                                 z3="-0.265678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.711675"
                                 y3="0.722453"
                                 z3="-0.570902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.199303"
                                 y3="-2.068665"
                                 z3="1.232282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.919162"
                                 y3="-3.303117"
                                 z3="1.403974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.938821"
                                 y3="-1.871043"
                                 z3="2.499678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.203554"
                                 y3="-3.804937"
                                 z3="0.216912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.770302"
                                 y3="-3.010247"
                                 z3="0.598155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.558296"
                                 y3="-3.269266"
                                 z3="1.886256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.022593"
                                 y3="1.090702"
                                 z3="-0.114223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.591813"
                                 y3="2.301845"
                                 z3="0.698035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.420383"
                                 y3="-1.569825"
                                 z3="-1.091626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.863305"
                                 y3="3.10811"
                                 z3="-0.001548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.711178"
                                 y3="-0.783844"
                                 z3="-1.742662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.43915"
                                 y3="1.563502"
                                 z3="-1.206749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.582766"
                                 y3="1.255419"
                                 z3="-1.527708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.789796"
                                 y3="1.456597"
                                 z3="0.248335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.584216"
                                 y3="0.05657"
                                 z3="-0.597177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,21,19,16,17,14,15,8,11,9,18,10,20,7,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s2s7;s16s17;s3s4s18;s3;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.169144 0.000000 6.145458 2.753925 0.000000 4.398272 3.611682 2.330433 0.000000 3.557975 4.717481 7.028831 6.359329 0.000000 2.408457 5.270469 7.172224 6.040912 1.431756 0.000000 2.851412 2.365936 3.596173 2.714208 3.673778 3.591048 0.000000 3.568014 3.309576 5.701496 5.299922 1.418837 2.303146 2.593356 0.000000 2.464976 3.056113 4.907461 4.082354 2.279765 2.296082 1.403423 1.393875 0.000000 1.269835 4.479279 5.996149 4.666897 2.328022 1.421780 2.419624 2.337730 1.470804 0.000000 3.045823 6.642280 8.463914 7.166015 2.492213 1.429440 4.887083 3.644860 3.668360 2.541792 0.000000 4.755910 5.715656 8.163489 7.617089 1.483418 2.470435 4.933739 2.517119 3.573332 3.590645 3.079688 0.000000 5.023588 3.038084 5.746272 5.937925 2.511184 3.715122 3.433364 1.501516 2.656545 3.822306 4.971079 3.008393 0.000000 3.062471 7.528898 9.043241 7.448932 3.739261 2.450343 5.505293 4.749161 4.475994 3.096865 1.417649 4.228587 6.150886 0.000000 4.297727 7.324316 9.338800 8.222238 2.941818 2.476093 5.848096 4.238138 4.574935 3.695719 1.418760 3.259913 5.337977 2.461869 0.000000 4.321247 8.873230 10.369810 8.714111 4.908483 3.739160 6.858330 6.034463 5.834393 4.459064 2.440229 5.223198 7.390834 1.410557 2.826168 0.000000 5.270822 8.706675 10.634091 9.387492 4.336870 3.758986 7.140802 5.646213 5.914935 4.896770 2.445135 4.475364 6.734930 2.833140 1.411058 2.443987 0.000000 4.210900 1.265289 2.412819 2.471912 4.617186 4.819379 1.378596 3.307742 2.529428 3.763497 6.155208 5.778663 3.588146 6.859684 7.005708 8.210116 8.337880 0.000000 5.288256 9.406415 11.108796 9.614269 5.156877 4.256493 7.584324 6.418062 6.452579 5.212580 2.827195 5.330313 7.649655 2.455963 2.451980 1.414662 1.414111 8.877610 0.000000 4.787559 2.474646 1.373091 1.258273 5.998968 5.969460 2.387747 4.767745 3.772506 4.720049 7.222111 7.203474 5.124962 7.724098 8.170438 9.043986 9.432884 1.540791 9.830737 0.000000 7.057478 4.239716 1.485900 2.743313 8.379747 8.385748 4.805251 7.095565 6.182336 7.116727 9.619867 9.547553 7.220054 10.066287 10.553323 11.358922 11.797857 3.788415 12.173496 2.418027 0.000000 5.078499 6.697645 9.094214 8.394201 2.122218 2.694068 5.737521 3.419743 4.339383 4.039492 2.747059 1.100037 4.026383 3.849691 2.603540 4.601893 3.624291 6.687307 4.513904 8.073599 10.453196 0.000000 5.613389 5.668468 8.286398 8.039517 2.106978 3.381460 5.339045 2.765073 4.058324 4.383215 4.033104 1.100106 2.691998 5.266270 3.977637 6.212514 5.168269 5.967084 6.176993 7.468066 9.726083 1.786648 0.000000 4.855408 5.854108 8.190600 7.603730 2.154296 2.838994 5.025145 2.876980 3.760050 3.772533 3.531511 1.107858 3.326199 4.412518 4.003591 5.467596 5.137941 5.866865 5.778766 7.227965 9.538646 1.798378 1.803272 0.000000 5.657824 3.752999 6.487608 6.767826 2.746000 4.088938 4.267764 2.158958 3.416734 4.430403 5.154041 3.088124 1.105509 6.461558 5.222598 7.583779 6.569048 4.401093 7.638991 5.931576 7.967029 3.952854 2.483317 3.679774 0.000000 5.291442 2.068963 4.817271 5.334680 3.411331 4.434663 3.135063 2.134072 2.827133 4.215235 5.762267 4.079005 1.100084 6.877303 6.210197 8.164413 7.617184 2.878419 8.495545 4.372904 6.302135 5.097614 3.787778 4.321015 1.797659 0.000000 5.546172 3.651740 6.280886 6.508660 2.914451 4.125773 4.073529 2.167422 3.293346 4.348111 5.353473 2.919633 1.107597 6.458915 5.768159 7.698088 7.130257 4.219375 7.995570 5.703636 7.735342 3.998584 2.524191 2.926928 1.788713 1.787527 0.000000 2.385459 3.239333 3.765250 2.212984 4.261419 3.830764 1.035940 3.406947 2.046678 2.456482 4.973283 5.550998 4.415196 5.343494 6.055947 6.657876 7.245587 2.055254 7.512586 2.406755 4.725638 6.250030 6.094916 5.594391 5.233148 4.170002 5.015516 0.000000 2.542076 7.303840 8.583406 6.850392 4.040475 2.662937 5.140975 4.807925 4.290728 2.867695 2.175701 4.616272 6.250442 1.092460 3.447194 2.185249 3.925422 6.514740 3.450816 7.236718 9.521532 4.444752 5.689148 4.591874 6.733375 6.874325 6.509403 4.839357 0.000000 4.737280 6.923123 9.116779 8.255739 2.640488 2.708194 5.764813 3.877781 4.468726 3.921222 2.180514 2.938973 4.758432 3.450055 1.095110 3.920248 2.183095 6.777607 3.446803 8.047259 10.401168 2.387104 3.389098 3.896565 4.454314 5.645652 5.252215 6.136751 4.345025 0.000000 4.794218 9.626471 10.934629 9.128411 5.862012 4.615215 7.498530 6.916135 6.585170 5.152175 3.430535 6.169105 8.308165 2.167488 3.921456 1.095334 3.438157 8.871909 2.179812 9.580943 11.831977 5.575862 7.193560 6.292909 8.573856 9.044262 8.580704 7.176226 2.509812 5.015314 0.000000 6.256922 9.349085 11.373278 10.243400 4.995723 4.642633 7.950609 6.304573 6.709344 5.813903 3.436058 5.017463 7.247782 3.928642 2.170311 3.439152 1.095552 9.078092 2.180697 10.222429 12.568581 4.100070 5.534206 5.780149 6.924665 8.149162 7.658503 8.122620 5.020848 2.507859 4.347145 0.000000 6.284887 10.486550 12.155744 10.613557 6.227845 5.351614 8.651659 7.503337 7.539840 6.284047 3.922334 6.327516 8.712768 3.446884 3.444005 2.182023 2.181315 9.948184 1.095142 10.870904 13.193023 5.444090 7.136536 6.766584 8.658664 9.569324 9.049120 8.545072 4.356071 4.352464 2.514281 2.515388 0.000000 6.988848 4.725198 2.132286 2.725228 8.588405 8.482002 4.995453 7.379102 6.375535 7.174634 9.622949 9.855884 7.644108 10.021843 10.525619 11.249591 11.707318 4.136431 12.046477 2.710679 1.102791 10.693734 10.082549 9.930360 8.327379 6.773109 8.271769 4.777054 9.498518 10.403613 11.695049 12.463782 13.029514 0.000000 7.058565 4.731151 2.132470 2.730691 8.617706 8.525311 5.000894 7.372364 6.382824 7.215498 9.753065 9.733545 7.582899 10.076567 10.794472 11.377244 12.020523 4.141133 12.293768 2.714410 1.102823 10.638502 9.991813 9.608875 8.429906 6.728327 7.990504 4.794951 9.430337 10.733242 11.772200 12.855271 13.309159 1.799351 0.000000 8.040147 4.646952 2.056807 3.805374 9.081222 9.215096 5.629666 7.741950 6.960728 8.004288 10.486590 10.197161 7.676886 11.010626 11.363268 12.317736 12.639656 4.468123 13.086328 3.290834 1.097915 11.142164 10.276492 10.197766 8.369477 6.681002 8.160403 5.677528 10.500971 11.135117 12.829943 13.371086 14.117267 1.818249 1.818260 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15N3O4</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="0.458248"
                                 y3="-1.891027"
                                 z3="-0.387206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.314029"
                                 y3="1.566073"
                                 z3="0.346573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.413873"
                                 y3="-0.21518"
                                 z3="0.302997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.93256"
                                 y3="-1.958796"
                                 z3="-0.140214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.382607"
                                 y3="1.53234"
                                 z3="-0.095135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.724478"
                                 y3="0.155236"
                                 z3="-0.286534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.841781"
                                 y3="-0.228251"
                                 z3="-0.112272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.032812"
                                 y3="1.629747"
                                 z3="-0.081045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.560747"
                                 y3="0.342476"
                                 z3="-0.165359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.536811"
                                 y3="-0.62605"
                                 z3="-0.30884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.043383"
                                 y3="-0.324119"
                                 z3="-0.014496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.192122"
                                 y3="2.512249"
                                 z3="-0.859984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.658488"
                                 y3="2.993652"
                                 z3="-0.027698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.484849"
                                 y3="-1.508722"
                                 z3="-0.656021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.888308"
                                 y3="0.355595"
                                 z3="0.900366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.778102"
                                 y3="-2.0006"
                                 z3="-0.381756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.186283"
                                 y3="-0.139174"
                                 z3="1.148458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.073909"
                                 y3="0.344423"
                                 z3="0.121033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.638241"
                                 y3="-1.316816"
                                 z3="0.509239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.166088"
                                 y3="-0.741475"
                                 z3="0.076223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.532531"
                                 y3="-1.192993"
                                 z3="0.283422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.26112"
                                 y3="2.334433"
                                 z3="-0.67102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.936967"
                                 y3="3.52275"
                                 z3="-0.507824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.999939"
                                 y3="2.440256"
                                 z3="-1.948668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.19416"
                                 y3="3.609884"
                                 z3="0.764014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.734325"
                                 y3="2.891492"
                                 z3="0.178026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.540924"
                                 y3="3.531106"
                                 z3="-0.988996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.836526"
                                 y3="-1.256126"
                                 z3="-0.241181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.812295"
                                 y3="-2.037396"
                                 z3="-1.335463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.515319"
                                 y3="1.236554"
                                 z3="1.433336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.115546"
                                 y3="-2.920182"
                                 z3="-0.871915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.836817"
                                 y3="0.387054"
                                 z3="1.855653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.643795"
                                 y3="-1.701601"
                                 z3="0.709579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.378417"
                                 y3="-1.95892"
                                 z3="1.061724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.59012"
                                 y3="-1.681751"
                                 z3="-0.703502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.427896"
                                 y3="-0.590541"
                                 z3="0.485389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,21,19,16,17,14,15,8,11,9,18,10,20,7,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1OO1NNNC3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7s8;s1s6s9;s6;s5;s8;s11;s11;s14;s15;s2s7;s16s17;s3s4s18;s3;s12;s12;s12;s13;s13;s13;s7;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7288884 0.1368037 0.1190631</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= 12246 NPrTT= 63321 LenC2= 10196 LenP2D= 32404.</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= 240 RedAO= T EigKep= 9.31D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 226 226 226 226 227 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.89000201011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.95896605408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068964043961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.14037911721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181413063132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.86193931564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.278439801564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.26455401080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.402614695156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.30900616606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044452155260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.29382165223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015184513825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.36522002213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071398369898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37411539557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008895373438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37464668995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000531294384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37470543538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058745421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37473370862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028273249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483162955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097920924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37482531704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006312508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483439283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009075785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483482268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483513425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483513731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483513774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483513781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.37483513780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1006.37483514</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">1.001735869943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.565040420104e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.949492206990e+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">IVT=      194698 IEndB=      194698 NGot=   402653184 MDV=   402532967</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402532967 LenY=   402474926</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652580 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 8.24D+02 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 3.58D+02 4.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.28D+00 9.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.05D-04 1.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 9.02D-08 2.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.12D-11 3.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.81D-15 2.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 535 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 208.53 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">324.158 -6.079 194.114 5.503 14.732 107.332</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">531.734 -8.866 437.415 15.503 62.842 189.188</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">PT3606.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-11T12:46:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.82389 -18.77809 -18.75128 -18.74039 -14.08868 -14.08400 -14.05473 -10.04346 -10.02092 -10.00543 -9.97301 -9.96536 -9.95936 -9.95870 -9.95347 -9.92034 -9.91883 -9.91589 -9.91424 -9.91419 -9.90289 -1.02906 -0.99250 -0.96081 -0.94908 -0.93420 -0.87264 -0.82461 -0.77710 -0.75173 -0.69720 -0.68907 -0.68679 -0.66395 -0.64520 -0.61637 -0.57493 -0.56873 -0.55017 -0.53986 -0.51199 -0.50021 -0.48115 -0.46134 -0.45274 -0.44106 -0.43984 -0.43587 -0.41945 -0.41255 -0.40258 -0.40124 -0.39650 -0.39321 -0.38576 -0.38477 -0.37816 -0.37510 -0.37029 -0.35368 -0.35111 -0.34491 -0.33514 -0.32746 -0.31598 -0.31482 -0.29949 -0.29017 -0.27166 -0.26690 -0.25326 -0.23809 -0.21884 -0.21070 -0.20688 -0.18378</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.10184 -0.06584 -0.04794 -0.03558 0.01118 0.03101 0.04757 0.05668 0.07082 0.07845 0.08362 0.08774 0.09468 0.09641 0.10727 0.11837 0.12469 0.12979 0.13451 0.13789 0.14272 0.15020 0.15441 0.15950 0.16470 0.16621 0.17150 0.18308 0.18587 0.19960 0.20339 0.20755 0.21515 0.21630 0.22160 0.22430 0.23286 0.24054 0.24594 0.25671 0.26793 0.26835 0.27298 0.27614 0.28405 0.28610 0.28956 0.29602 0.30913 0.32363 0.32972 0.33518 0.34102 0.34314 0.35012 0.35290 0.36391 0.36708 0.37196 0.37493 0.38413 0.38643 0.39864 0.40231 0.40637 0.41343 0.41846 0.43129 0.43248 0.44355 0.45308 0.45815 0.47386 0.47656 0.48734 0.49892 0.51328 0.52520 0.53077 0.56153 0.57012 0.58196 0.60108 0.60298 0.61264 0.62150 0.64442 0.64759 0.65433 0.67985 0.69204 0.69712 0.71420 0.72194 0.73681 0.75295 0.77444 0.78174 0.79896 0.81372 0.82625 0.83826 0.84505 0.85877 0.87163 0.89523 0.90173 0.90703 0.91891 0.94354 0.95107 0.96475 0.98183 0.99247 1.00627 1.02299 1.03227 1.03618 1.03896 1.04539 1.06824 1.07871 1.08967 1.10266 1.11344 1.11987 1.13014 1.15108 1.17408 1.18657 1.22883 1.25574 1.28692 1.31348 1.33997 1.41478 1.45183 1.48432 1.53418 1.62147 1.69244 1.71265 1.72419 22.28679 22.32570 22.36741 22.49587 22.52762 22.52844 22.53936 22.54828 22.57113 22.62171 22.63231 22.66730 22.70419 22.76029 31.46390 31.49239 31.52176 41.49339 41.51476 41.55163 41.57044</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.268340 -0.225923 -0.213610 -0.239666 -0.125390 -0.255187 -0.382778 0.353696 0.045765 0.065318 0.453213 -0.650759 -0.795216 -0.359439 -0.382559 -0.213203 -0.210267 0.086791 -0.248636 0.130008 -0.498824 0.271719 0.254931 0.243199 0.233678 0.334390 0.235467 0.385419 0.283121 0.262979 0.231340 0.229930 0.232393 0.246944 0.245996 0.243500</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.268340 -0.225923 -0.213610 -0.239666 -0.125390 -0.255187 0.002641 0.353696 0.045765 0.065318 0.453213 0.119090 0.008319 -0.076318 -0.119580 0.018137 0.019662 0.086791 -0.016243 0.130008 0.237616</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">9.56164137e-01 1.20423636e+00 -2.82064603e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24158038e+02 -6.07946078e+00 1.94114422e+02 5.50331471e+00 1.47324856e+01 1.07331505e+02</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">-4.7652 -1.6017 -0.0009 -0.0008 -0.0007 5.2923 21.8027 35.0765 50.9143</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">21.7384 35.0582 50.8900 55.0019 65.8339 81.5193 93.3516 107.1250 139.1917 149.2468 170.0708 177.7800 199.9903 204.6253 227.9387 246.7100 250.7160 279.1154 295.4466 317.1755 353.5178 374.2640 404.5613 409.0766 433.1477 495.0791 501.7779 515.8933 570.6622 576.5906 613.5438 615.1757 648.2667 662.0878 697.8138 722.2319 753.5868 760.6099 767.0849 800.5598 844.2931 852.3875 862.1282 914.0372 921.1650 948.2757 973.2126 986.5043 993.0981 1013.3371 1037.1036 1053.1273 1067.3852 1081.2202 1099.7009 1112.9914 1121.2534 1130.1776 1151.8211 1173.8066 1187.3325 1199.1142 1201.0398 1238.0246 1289.1297 1321.0398 1342.9823 1366.4486 1385.7994 1409.6647 1420.3316 1434.0876 1445.8456 1453.5862 1458.8355 1460.2234 1476.2595 1484.9587 1486.9336 1497.0806 1520.4708 1590.7047 1604.3342 1606.9585 1609.6198 1629.6577 1650.3509 2970.9316 2975.3835 3008.3716 3051.2652 3090.5540 3104.0042 3111.6372 3130.7897 3132.6209 3141.3414 3153.9711 3160.1875 3167.1397 3187.7961 3355.8906</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">6.2779 5.4399 5.2964 4.0031 4.7821 1.3986 2.6642 4.9208 2.7594 3.6542 3.6769 1.2643 5.1248 5.8086 1.2843 4.6607 4.3912 4.5759 4.2469 4.0571 3.8138 6.0022 7.0270 2.9707 4.8125 7.4571 4.0526 9.2475 5.4439 5.6241 6.2729 6.2533 5.5756 6.1260 2.1786 9.2397 2.8880 10.2187 2.2787 5.6927 1.2746 1.1798 5.8937 1.6711 2.3364 7.3860 1.3664 4.9397 1.3806 3.3584 1.9440 1.4643 2.5367 1.9259 1.8683 1.2649 2.7087 1.8639 1.5234 1.0513 1.1630 3.1504 5.5045 4.0463 3.5807 1.5283 3.3737 4.0924 8.4639 1.2619 1.2064 1.1941 2.1419 1.0493 1.0510 1.0727 1.1082 1.7736 1.2477 1.0724 2.2103 6.5214 7.3468 7.6624 7.2722 9.7427 8.1195 1.0391 1.0437 1.0297 1.0962 1.0900 1.0987 1.1047 1.0857 1.1010 1.0891 1.0943 1.1049 1.0993 1.0966 1.0758</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0017 0.0039 0.0081 0.0071 0.0122 0.0055 0.0137 0.0333 0.0315 0.0480 0.0627 0.0235 0.1208 0.1433 0.0393 0.1671 0.1626 0.2100 0.2184 0.2405 0.2808 0.4954 0.6776 0.2929 0.5320 1.0769 0.6012 1.4501 1.0445 1.1016 1.3913 1.3943 1.3805 1.5822 0.6250 2.8396 0.9663 3.4831 0.7900 2.1496 0.5353 0.5050 2.5810 0.8226 1.1681 3.9132 0.7625 2.8323 0.8022 2.0318 1.2319 0.9568 1.7028 1.3265 1.3312 0.9232 2.0064 1.4027 1.1908 0.8534 0.9660 2.6690 4.6782 3.6540 3.5060 1.5714 3.5850 4.5021 9.5768 1.4775 1.4339 1.4470 2.6381 1.3063 1.3179 1.3476 1.4230 2.3043 1.6253 1.4161 3.0107 9.7223 11.1414 11.6580 11.1010 15.2449 13.0297 5.4038 5.4437 5.4904 6.0129 6.1340 6.2372 6.3020 6.2701 6.3657 6.3322 6.4135 6.5014 6.4969 6.5656 7.1381</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0935 6.1546 1.5937 1.7898 4.8320 0.0504 0.6521 2.2479 4.3692 1.0643 3.8057 1.1018 9.8342 3.8093 1.9696 2.3763 4.0257 3.4476 24.8914 21.1552 25.3741 2.9212 13.5571 1.7440 6.0905 5.9413 8.8863 13.2907 30.8297 2.3206 0.5479 37.9354 12.5375 39.7003 41.1834 6.9173 29.1656 2.1255 50.4043 7.7842 0.7951 80.5388 10.2709 4.5337 4.6068 39.2385 0.6674 0.2818 0.4139 46.1349 4.8729 5.3741 3.5599 20.6961 7.0221 0.0206 10.0333 77.3642 4.9715 0.1806 28.6810 17.3136 462.9575 130.9431 118.0850 44.9181 87.9934 138.9077 3.6195 50.2082 16.7650 11.3868 21.0100 16.1386 16.6889 27.8894 50.3779 109.0826 33.9003 20.0700 160.9909 13.1771 3.8023 217.4602 274.7076 173.4210 44.9473 28.6817 80.8161 32.3383 18.2018 13.1217 8.2068 22.7178 3.7745 6.6723 9.8354 24.8848 14.2317 21.7879 1.6466 78.3576</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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