<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131468</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="3.4766"
                        y3="-1.3701"
                        z3="-0.9066"/>
                  <atom elementType="O" id="a2" x3="1.1236" y3="3.2608" z3="0.3970"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.6835"
                        y3="-2.3169"
                        z3="-0.5075"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.1848"
                        y3="-1.4690"
                        z3="0.3679"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.5393"
                        y3="1.1116"
                        z3="-0.5869"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.6836"
                        y3="-0.3875"
                        z3="0.2794"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.1799"
                        y3="1.6920"
                        z3="-1.0694"/>
                  <atom elementType="C" id="a8" x3="1.5760" y3="0.9416" z3="0.8710"/>
                  <atom elementType="C" id="a9" x3="2.9028" y3="1.1115" z3="1.6239"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0420"
                        y3="-0.9103"
                        z3="0.3624"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8835"
                        y3="0.2780"
                        z3="0.8119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3268"
                        y3="1.9874"
                        z3="-0.2161"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6111"
                        y3="-1.1388"
                        z3="-0.1630"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7088"
                        y3="-0.4608"
                        z3="-0.2293"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8670"
                        y3="0.8505"
                        z3="-0.7179"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.8272"
                        y3="-1.2353"
                        z3="0.1218"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1795"
                        y3="1.3493"
                        z3="-0.8287"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.8360"
                        y3="-1.7826"
                        z3="-0.8740"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1121"
                        y3="-0.7105"
                        z3="0.0084"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.2890"
                        y3="0.5817"
                        z3="-0.4692"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6175"
                        y3="-1.3826"
                        z3="1.7248"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7555"
                        y3="0.9597"
                        z3="1.6002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8124"
                        y3="0.6818"
                        z3="2.6296"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2177"
                        y3="2.1534"
                        z3="1.7303"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0433"
                        y3="-1.7302"
                        z3="1.0910"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2440"
                        y3="0.8641"
                        z3="-0.0427"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.7556"
                        y3="-0.0233"
                        z3="1.4006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.2056"
                        y3="2.0788"
                        z3="-0.8643"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.0557"
                        y3="2.4262"
                        z3="-1.7309"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.8648"
                        y3="3.8745"
                        z3="-0.3110"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.7025"
                        y3="-2.2523"
                        z3="0.4879"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.3399"
                        y3="2.3624"
                        z3="-1.1957"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0471"
                        y3="-2.3138"
                        z3="-1.8067"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.0217"
                        y3="-2.4692"
                        z3="-0.0417"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5134"
                        y3="-0.9258"
                        z3="-0.8228"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1882"
                        y3="0.4329"
                        z3="-0.3329"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5018"
                        y3="-2.0146"
                        z3="1.8431"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.8857"
                        y3="-0.3531"
                        z3="1.9825"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8347"
                        y3="-1.7458"
                        z3="2.3981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</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/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,9,11,16,17,14,15,8,20,19,10,12,13,7,6,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,19.1/rA:39OOO1OONNCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s6;s9s10;s2s7s8;s3s6;s13;s7s14;s14;s15;s1;s4s16;s5s17s19;s4;s8;s9;s9;s10;s11;s11;s12;s7;s2;s16;s17;s18;s18;s18;s5;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-23930.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=000131468.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131468</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="41">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 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">10 18 12 30 13 19 21 20 36 8 10 13 12 15 29 9 12 22 11 23 24 11 25 26 27 28 14 15 16 17 19 31 20 32 33 34 35 20 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.418 1.421 1.4278 0.972 1.2296 1.3621 1.4268 1.363 0.9727 1.4588 1.4579 1.3822 1.4597 1.3884 1.0159 1.535 1.5289 1.0979 1.5218 1.0974 1.0936 1.5239 1.0969 1.0972 1.0945 1.0958 1.4853 1.4083 1.405 1.4085 1.3926 1.0881 1.3962 1.0894 1.0939 1.0948 1.0934 1.3889 1.0933 1.0946 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 12 19 20 8 8 10 12 12 15 6 6 6 9 9 12 8 8 8 11 11 23 1 1 1 6 6 11 9 9 9 10 10 26 2 2 2 7 7 8 3 3 6 13 13 15 7 7 14 14 14 19 15 15 20 1 1 1 33 33 34 4 4 16 5 5 17 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">18 30 21 36 10 13 13 15 29 29 9 12 22 12 22 22 11 23 24 23 24 24 6 11 25 11 25 25 10 26 27 26 27 27 7 8 28 8 28 28 6 14 14 15 16 16 14 17 17 19 31 31 20 32 32 33 34 35 34 35 35 16 20 20 17 19 19 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">111.5191 106.7502 117.1362 108.5488 111.861 124.5974 123.1131 124.5485 114.619 115.34 103.651 110.2962 109.847 114.4522 108.5659 109.8267 103.5737 109.5709 113.7071 109.1247 112.8397 107.9148 110.5428 110.3399 110.5927 104.5772 107.877 112.7242 103.216 109.5587 112.1648 111.6067 112.5814 107.7101 108.643 109.1424 107.0818 113.9088 107.5295 110.2996 124.3881 118.501 117.1097 122.7066 116.397 120.702 124.5748 117.911 117.4991 120.4237 120.5379 119.0383 121.7055 119.5414 118.751 107.8193 111.2083 111.486 108.1142 107.5102 110.5324 119.6898 120.5662 119.7439 119.5347 120.5441 119.9208 108.2503 110.8018 110.3658 108.6635 108.6674 110.0291</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">18 18 18 10 10 10 30 30 30 21 21 19 19 19 36 36 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 15 15 15 29 29 29 12 12 29 29 6 6 6 12 12 12 22 22 22 6 6 6 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 3 3 6 6 13 13 16 16 13 13 15 15 7 7 14 14 14 14 31 31 15 15 32 32 4 4 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">10 10 10 18 18 18 12 12 12 19 19 21 21 21 20 20 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">6 11 25 33 34 35 7 8 28 16 20 37 38 39 17 19 9 12 22 9 12 22 1 11 25 1 11 25 3 14 3 14 2 8 28 2 8 28 14 17 14 17 11 23 24 11 23 24 11 23 24 2 7 28 2 7 28 2 7 28 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 16 15 16 7 17 7 17 19 31 19 31 20 32 20 32 4 20 4 20 5 19 5 19 5 17 5 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">175.184 59.9975 -65.41 168.3428 49.9812 -73.8715 -48.6586 -173.3995 67.2042 89.9465 -90.0073 177.8871 58.8268 -63.3027 177.5386 -2.6728 -12.2002 110.7553 -128.0494 160.4663 -76.5782 44.6171 -129.2881 -10.538 109.6788 57.9183 176.6685 -63.1147 -170.6275 9.7834 1.2416 -178.3475 -100.5754 21.3035 143.8514 51.9349 173.8138 -63.6383 -51.2525 127.2974 156.4126 -25.0375 29.9666 -86.3633 152.7953 -90.2033 153.4668 32.6255 146.7188 30.3888 -90.4525 175.5954 53.9928 -67.0228 -68.0071 170.3903 49.3746 54.388 -67.2146 171.7697 -36.3715 82.6309 -157.8102 80.2728 -160.7248 -41.1659 -159.7722 -40.7699 78.7891 147.8897 30.3164 -90.9537 29.002 -88.5712 150.1586 -87.9209 154.5059 33.2358 -137.3319 37.6282 42.2823 -142.7577 -6.2478 175.1968 179.0031 0.4478 -175.9205 4.2044 -0.8524 179.2725 -178.5891 0.8833 0.0648 179.5373 -179.2267 0.7275 0.6502 -179.3956 179.6075 -0.1824 0.131 -179.6589 -0.0495 179.7383 179.9968 -0.2155</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 67656 LenC2= 11599 LenP2D= 37204.</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= 246 RedAO= T EigKep= 2.49D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 37 out of a maximum of 230</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="111">0.00081 0.00147 0.00407 0.00594 0.00767 0.00925 0.00998 0.01236 0.01387 0.01678 0.01763 0.01810 0.01995 0.02052 0.02078 0.02155 0.02174 0.02209 0.02243 0.02273 0.02459 0.02999 0.03313 0.04164 0.04685 0.04718 0.04870 0.05162 0.05349 0.05633 0.06215 0.06421 0.06910 0.07004 0.07168 0.07680 0.07863 0.08484 0.10126 0.10345 0.10397 0.10722 0.10843 0.11971 0.14394 0.14989 0.15605 0.15832 0.15948 0.16013 0.16046 0.16086 0.16180 0.16370 0.16435 0.17028 0.18006 0.18918 0.20303 0.21206 0.21662 0.22993 0.23641 0.24098 0.24320 0.24725 0.25106 0.25615 0.26806 0.27666 0.28305 0.28841 0.29768 0.31736 0.31838 0.32550 0.33615 0.33901 0.33979 0.34039 0.34152 0.34160 0.34205 0.34277 0.34320 0.34356 0.34448 0.34517 0.34678 0.34859 0.34962 0.35246 0.36160 0.39177 0.40225 0.41068 0.41709 0.41840 0.43247 0.44903 0.45083 0.45766 0.45812 0.46925 0.47970 0.50816 0.52008 0.52862 0.52936 0.53880 0.89192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13190875D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00095407 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000085 0.00000067</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 R38 R39 R40 R41 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.77529 2.77666 2.82272 1.87226 2.41454 2.66847 2.76774 2.63389 1.88031 2.80183 2.78895 2.63596 2.74849 2.68687 1.93352 2.94163 2.90151 2.09348 2.93364 2.07985 2.08526 2.90170 2.08988 2.08103 2.08786 2.09578 2.82787 2.70604 2.69231 2.69011 2.63780 2.06753 2.64556 2.06842 2.08133 2.09306 2.09418 2.69758 2.07820 2.09120 2.09077 1.96588 1.91231 2.04377 1.88770 1.95206 2.16226 2.12828 2.18919 2.00169 1.99282 1.82339 1.96480 1.91262 1.96433 1.93945 1.86048 1.82970 1.94100 1.91683 1.97487 1.92073 1.88064 1.95822 1.86704 1.91908 1.80168 1.89467 2.02187 1.81085 1.97022 1.93980 1.93833 1.90491 1.89814 1.98304 1.79382 1.90187 1.95616 1.89222 1.93542 2.11897 2.11744 2.04677 2.17710 2.01666 2.08205 2.14242 2.05801 2.07769 2.11193 2.03764 2.13222 2.11020 2.10442 2.06845 1.84923 1.94052 1.93887 1.91739 1.92135 1.89637 2.22052 1.97255 2.09009 2.09747 2.09136 2.09430 1.84253 1.93327 1.93446 1.91900 1.92024 1.91340 -1.15216 -3.11596 0.95827 -3.04118 1.15949 -0.95478 -1.32006 2.84564 0.79165 -0.03375 3.10036 -3.13393 1.07269 -1.05525 -3.13019 0.00032 -0.10302 2.03369 -2.18230 2.74042 -1.40605 0.66115 -1.56104 0.44300 2.59770 1.87202 -2.40713 -0.25243 -2.80532 0.33207 0.00917 -3.13663 -1.51024 0.51383 2.65584 1.13715 -3.12197 -0.97996 -0.99535 2.25538 2.63828 -0.39418 -0.27758 -2.41771 1.78533 -2.41460 1.72846 -0.35169 1.78345 -0.35668 -2.43683 2.98574 0.85001 -1.26733 -1.24226 2.90519 0.78785 0.88820 -1.24753 2.91832 0.54086 2.64087 -1.50414 2.65888 -1.52430 0.61388 -1.51941 0.58060 2.71878 1.47477 -0.64670 -2.73921 -0.59387 -2.71534 1.47534 -2.66204 1.49968 -0.59282 -2.57483 0.43501 0.57096 -2.70238 -0.03532 2.99596 -3.04058 -0.00930 -3.01325 0.07285 0.00424 3.09034 3.03843 -0.11948 0.00181 3.12709 -3.14119 0.00834 0.05895 -3.07471 3.14127 0.01079 0.01567 -3.11482 0.00205 3.13257 3.13678 -0.01588</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="220">0.00021 0.00014 0.00011 0.00000 0.00000 0.00005 -0.00004 0.00022 0.00007 0.00010 -0.00028 -0.00011 -0.00048 0.00007 -0.00007 -0.00004 0.00012 -0.00001 -0.00022 -0.00003 0.00005 0.00008 -0.00005 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00006 -0.00011 0.00006 -0.00001 0.00002 -0.00003 -0.00005 -0.00004 0.00001 -0.00012 -0.00002 0.00001 -0.00002 -0.00015 -0.00007 0.00006 -0.00026 0.00015 0.00028 -0.00027 0.00014 0.00049 0.00020 -0.00020 0.00019 -0.00004 0.00006 -0.00004 0.00003 0.00010 -0.00023 -0.00008 0.00032 -0.00027 0.00015 -0.00001 0.00006 -0.00019 0.00007 0.00005 0.00005 -0.00009 -0.00006 0.00037 -0.00026 0.00007 -0.00003 0.00024 -0.00031 -0.00012 0.00021 -0.00001 -0.00002 -0.00010 -0.00004 0.00013 -0.00012 0.00010 -0.00001 -0.00017 0.00007 0.00011 -0.00005 0.00001 0.00002 -0.00014 0.00008 0.00005 -0.00013 -0.00007 0.00000 0.00009 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00006 0.00010 -0.00002 0.00001 0.00010 -0.00010 0.00005 -0.00004 0.00114 0.00104 0.00106 -0.00001 0.00000 0.00003 0.00214 0.00196 0.00220 -0.00013 -0.00041 -0.00002 0.00010 0.00007 -0.00033 -0.00044 0.00068 0.00073 0.00085 0.00119 0.00124 0.00136 -0.00062 -0.00052 -0.00040 -0.00122 -0.00112 -0.00100 -0.00081 -0.00107 -0.00017 -0.00043 0.00065 0.00056 0.00066 0.00266 0.00257 0.00267 -0.00011 -0.00019 -0.00218 -0.00226 -0.00060 -0.00092 -0.00090 -0.00073 -0.00105 -0.00104 -0.00078 -0.00110 -0.00108 -0.00054 -0.00075 -0.00086 -0.00062 -0.00083 -0.00094 -0.00062 -0.00083 -0.00094 0.00028 -0.00012 0.00007 0.00024 -0.00015 0.00004 0.00046 0.00006 0.00025 0.00019 0.00045 0.00060 0.00015 0.00040 0.00056 0.00002 0.00028 0.00043 0.00058 0.00037 0.00084 0.00063 -0.00045 -0.00037 -0.00023 -0.00016 0.00018 -0.00014 -0.00004 -0.00036 0.00024 0.00020 0.00018 0.00014 -0.00009 0.00020 0.00025 0.00054 -0.00013 -0.00002 -0.00009 0.00002 0.00018 0.00008 -0.00007 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="220">2.77549 2.77680 2.82282 1.87226 2.41454 2.66852 2.76769 2.63411 1.88038 2.80193 2.78867 2.63586 2.74801 2.68694 1.93345 2.94160 2.90163 2.09346 2.93342 2.07982 2.08531 2.90178 2.08983 2.08104 2.08785 2.09578 2.82791 2.70602 2.69225 2.69000 2.63786 2.06753 2.64559 2.06838 2.08128 2.09302 2.09419 2.69745 2.07818 2.09121 2.09076 1.96572 1.91224 2.04383 1.88744 1.95221 2.16254 2.12801 2.18933 2.00218 1.99302 1.82319 1.96499 1.91258 1.96439 1.93941 1.86051 1.82980 1.94077 1.91675 1.97519 1.92046 1.88079 1.95821 1.86709 1.91889 1.80175 1.89471 2.02192 1.81076 1.97016 1.94016 1.93808 1.90498 1.89811 1.98329 1.79351 1.90175 1.95637 1.89220 1.93539 2.11887 2.11741 2.04690 2.17698 2.01677 2.08204 2.14225 2.05808 2.07780 2.11188 2.03766 2.13224 2.11006 2.10451 2.06850 1.84910 1.94045 1.93887 1.91747 1.92145 1.89638 2.22052 1.97255 2.09008 2.09743 2.09131 2.09439 1.84250 1.93329 1.93456 1.91890 1.92029 1.91337 -1.15102 -3.11492 0.95933 -3.04119 1.15948 -0.95475 -1.31791 2.84760 0.79385 -0.03389 3.09995 -3.13395 1.07279 -1.05518 -3.13052 -0.00012 -0.10234 2.03441 -2.18145 2.74161 -1.40482 0.66251 -1.56165 0.44248 2.59730 1.87080 -2.40825 -0.25343 -2.80613 0.33100 0.00900 -3.13706 -1.50959 0.51438 2.65650 1.13981 -3.11940 -0.97729 -0.99546 2.25519 2.63610 -0.39644 -0.27818 -2.41863 1.78442 -2.41533 1.72740 -0.35272 1.78267 -0.35778 -2.43791 2.98520 0.84926 -1.26819 -1.24288 2.90436 0.78691 0.88758 -1.24836 2.91738 0.54114 2.64075 -1.50407 2.65912 -1.52445 0.61392 -1.51895 0.58066 2.71903 1.47496 -0.64625 -2.73861 -0.59373 -2.71494 1.47589 -2.66202 1.49996 -0.59240 -2.57425 0.43538 0.57180 -2.70175 -0.03576 2.99559 -3.04081 -0.00946 -3.01308 0.07270 0.00420 3.08998 3.03867 -0.11928 0.00200 3.12723 -3.14127 0.00854 0.05920 -3.07417 3.14114 0.01077 0.01558 -3.11480 0.00223 3.13264 3.13671 -0.01606</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">0.000082 0.000017 0.005611 0.000954</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.386572e-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="41">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 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">10 18 12 30 13 19 21 20 36 8 10 13 12 15 29 9 12 22 11 23 24 11 25 26 27 28 14 15 16 17 19 31 20 32 33 34 35 20 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4686 1.4693 1.4937 0.9908 1.2777 1.4121 1.4646 1.3938 0.995 1.4827 1.4758 1.3949 1.4544 1.4218 1.0232 1.5566 1.5354 1.1078 1.5524 1.1006 1.1035 1.5355 1.1059 1.1012 1.1048 1.109 1.4964 1.432 1.4247 1.4235 1.3959 1.0941 1.4 1.0946 1.1014 1.1076 1.1082 1.4275 1.0997 1.1066 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 12 19 20 8 8 10 12 12 15 6 6 6 9 9 12 8 8 8 11 11 23 1 1 1 6 6 11 9 9 9 10 10 26 2 2 2 7 7 8 3 3 6 13 13 15 7 7 14 14 14 19 15 15 20 1 1 1 33 33 34 4 4 16 5 5 17 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">18 30 21 36 10 13 13 15 29 29 9 12 22 12 22 22 11 23 24 23 24 24 6 11 25 11 25 25 10 26 27 26 27 27 7 8 28 8 28 28 6 14 14 15 16 16 14 17 17 19 31 31 20 32 32 33 34 35 34 35 35 16 20 20 17 19 19 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">112.6364 109.5671 117.0992 108.1571 111.845 123.8884 121.9413 125.4315 114.6884 114.18 104.4724 112.5745 109.5852 112.548 111.122 106.5977 104.8343 111.2114 109.8264 113.1517 110.0496 107.753 112.1979 106.9733 109.9552 103.2289 108.5564 115.8444 103.7542 112.885 111.1421 111.0582 109.1431 108.7555 113.62 102.7786 108.9693 112.0796 108.416 110.8913 121.4079 121.3204 117.2712 124.7384 115.5462 119.2925 122.7515 117.9153 119.043 121.0047 116.7483 122.1672 120.9058 120.5746 118.5133 105.9529 111.1835 111.089 109.8581 110.0854 108.654 127.2267 113.0186 119.7533 120.1763 119.8263 119.9943 105.5689 110.7683 110.8364 109.9504 110.0218 109.63</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">18 18 18 10 10 10 30 30 30 21 21 19 19 19 36 36 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 15 15 15 29 29 29 12 12 29 29 6 6 6 12 12 12 22 22 22 6 6 6 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 3 3 6 6 13 13 16 16 13 13 15 15 7 7 14 14 14 14 31 31 15 15 32 32 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">10 10 10 18 18 18 12 12 12 19 19 21 21 21 20 20 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">6 11 25 33 34 35 7 8 28 16 20 37 38 39 17 19 9 12 22 9 12 22 1 11 25 1 11 25 3 14 3 14 2 8 28 2 8 28 14 17 14 17 11 23 24 11 23 24 11 23 24 2 7 28 2 7 28 2 7 28 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 16 15 16 7 17 7 17 19 31 19 31 20 32 20 32 4 20 4 20 5 19 5 19 5 17 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-66.014 -178.5313 54.905 -174.2465 66.4337 -54.705 -75.6337 163.043 45.3581 -1.9339 177.6375 -179.5611 61.4605 -60.4614 -179.3465 0.0181 -5.9029 116.5216 -125.0367 157.0147 -80.5609 37.8809 -89.4407 25.3821 148.8373 107.259 -137.9182 -14.463 -160.7329 19.0262 0.5253 -179.7155 -86.5302 29.44 152.1683 65.1542 -178.8756 -56.1474 -57.0293 129.2239 151.1622 -22.5846 -15.9044 -138.5248 102.2916 -138.3462 99.0334 -20.1502 102.1841 -20.4362 -139.6198 171.0703 48.702 -72.6125 -71.1765 166.4552 45.1407 50.89 -71.4783 167.2071 30.9891 151.3106 -86.181 152.3427 -87.3358 35.1726 -87.0555 33.266 155.7744 84.498 -37.0533 -156.9449 -34.0264 -155.5777 84.5307 -152.5234 85.9254 -33.9663 -147.527 24.9242 32.7136 -154.8351 -2.0234 171.656 -174.2125 -0.5331 -172.6468 4.1737 0.2428 177.0633 174.0892 -6.8457 0.1038 179.1689 -179.9767 0.4776 3.3776 -176.1681 179.9815 0.6181 0.8976 -178.4659 0.1173 179.483 179.7242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.4766"
                                 y3="-1.3701"
                                 z3="-0.9066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.1236" y3="3.2608" z3="0.3970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.6835"
                                 y3="-2.3169"
                                 z3="-0.5075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.1848"
                                 y3="-1.4690"
                                 z3="0.3679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.5393"
                                 y3="1.1116"
                                 z3="-0.5869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.6836"
                                 y3="-0.3875"
                                 z3="0.2794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.1799"
                                 y3="1.6920"
                                 z3="-1.0694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.5760" y3="0.9416" z3="0.8710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.9028" y3="1.1115" z3="1.6239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0420"
                                 y3="-0.9103"
                                 z3="0.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8835"
                                 y3="0.2780"
                                 z3="0.8119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3268"
                                 y3="1.9874"
                                 z3="-0.2161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.6111"
                                 y3="-1.1388"
                                 z3="-0.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7088"
                                 y3="-0.4608"
                                 z3="-0.2293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.8670"
                                 y3="0.8505"
                                 z3="-0.7179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.8272"
                                 y3="-1.2353"
                                 z3="0.1218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1795"
                                 y3="1.3493"
                                 z3="-0.8287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.8360"
                                 y3="-1.7826"
                                 z3="-0.8740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.1121"
                                 y3="-0.7105"
                                 z3="0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.2890"
                                 y3="0.5817"
                                 z3="-0.4692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6175"
                                 y3="-1.3826"
                                 z3="1.7248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.7555"
                                 y3="0.9597"
                                 z3="1.6002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.8124"
                                 y3="0.6818"
                                 z3="2.6296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2177"
                                 y3="2.1534"
                                 z3="1.7303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0433"
                                 y3="-1.7302"
                                 z3="1.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.2440"
                                 y3="0.8641"
                                 z3="-0.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.7556"
                                 y3="-0.0233"
                                 z3="1.4006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.2056"
                                 y3="2.0788"
                                 z3="-0.8643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.0557"
                                 y3="2.4262"
                                 z3="-1.7309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8648"
                                 y3="3.8745"
                                 z3="-0.3110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.7025"
                                 y3="-2.2523"
                                 z3="0.4879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.3399"
                                 y3="2.3624"
                                 z3="-1.1957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0471"
                                 y3="-2.3138"
                                 z3="-1.8067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.0217"
                                 y3="-2.4692"
                                 z3="-0.0417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.5134"
                                 y3="-0.9258"
                                 z3="-0.8228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.1882"
                                 y3="0.4329"
                                 z3="-0.3329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.5018"
                                 y3="-2.0146"
                                 z3="1.8431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.8857"
                                 y3="-0.3531"
                                 z3="1.9825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.8347"
                                 y3="-1.7458"
                                 z3="2.3981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,9,11,16,17,14,15,8,20,19,10,12,13,7,6,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,19.1/rA:39OOO1OONNCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s6;s9s10;s2s7s8;s3s6;s13;s7s14;s14;s15;s1;s4s16;s5s17s19;s4;s8;s9;s9;s10;s11;s11;s12;s7;s2;s16;s17;s18;s18;s18;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.355485 0.000000 2.976091 5.667675 0.000000 7.767315 7.109920 5.018526 0.000000 8.397362 6.136412 6.248084 2.774312 0.000000 2.363673 3.692902 2.311276 5.967880 6.459277 0.000000 4.502354 2.345641 4.079292 5.577487 4.779176 2.899085 0.000000 3.480819 2.409986 3.648923 6.265055 6.288980 1.458792 2.505464 0.000000 3.590406 3.048004 4.606743 7.646606 7.763536 2.353960 3.873633 1.534967 0.000000 1.417975 4.591245 2.880585 7.248366 7.903503 1.457896 4.124759 2.416064 2.387139 0.000000 2.415583 4.084885 4.326005 8.267201 8.578758 2.359239 4.388091 2.401752 1.521788 1.523886 0.000000 4.046138 1.427841 4.361851 6.531883 5.942697 2.452137 1.459713 1.528916 2.576155 3.416612 3.242768 0.000000 2.969433 4.464609 1.229570 4.836481 5.636543 1.382182 3.003485 2.515602 3.675425 2.497505 3.696803 3.207518 0.000000 4.336258 4.195265 2.336879 3.668200 4.156086 2.446983 2.475905 2.897878 4.353175 3.823697 4.766460 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0.000000 2.515328 3.959091 4.797078 8.755376 8.803622 2.868083 4.272756 2.821184 2.153504 2.181148 1.097185 3.130803 4.150186 5.130342 5.155424 6.426042 6.489574 2.836643 7.522911 7.550347 9.311171 3.857187 3.037087 2.420561 3.075280 0.000000 2.961905 4.998395 5.048113 9.115222 9.572529 3.290428 5.475416 3.364724 2.184148 2.191131 1.094490 4.291072 4.567939 5.719060 6.071672 6.814509 7.412788 2.876701 8.019424 8.281169 9.476698 4.123946 2.404919 2.685491 2.437485 1.769838 0.000000 3.675886 2.039295 4.665434 7.412315 6.819538 2.768243 2.072472 2.168153 2.759148 3.337526 2.977898 1.095813 3.658853 3.917464 3.312254 5.312168 4.445508 4.672206 6.067927 5.708594 8.077092 3.070657 3.811450 2.786012 4.362731 2.511095 4.006382 0.000000 5.250572 2.572016 4.953799 6.052025 4.810362 3.870837 1.015943 3.411212 4.662171 5.010976 5.157314 2.097253 3.951222 3.319053 2.041374 4.469596 2.546410 6.509762 4.712285 3.930432 6.874506 3.728927 5.502989 4.771737 5.902761 4.876228 6.241390 2.446459 0.000000 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10.104073 7.593395 5.680687 6.963038 4.475949 3.546859 10.699431 10.618335 10.798625 0.000000 9.412114 8.591681 6.623794 2.051434 4.074854 7.531440 7.382632 7.731711 8.969830 8.741194 9.716133 8.178391 6.492997 5.448118 6.020705 4.131933 5.430655 10.691425 3.282905 4.121164 1.093346 6.932479 8.775823 9.665124 8.582848 10.335559 10.458266 9.137284 7.883793 8.936176 4.040761 6.195970 11.166461 10.700616 11.385391 3.289921 0.000000 8.905574 7.189282 6.408791 2.084089 2.977777 6.786563 6.257542 6.683206 7.933119 8.110710 8.869468 6.993350 5.952756 4.727595 4.989064 3.687127 4.257291 10.233011 2.677772 3.071504 1.094628 5.804544 7.794261 8.485944 8.096926 9.430505 9.664473 8.019036 6.696473 7.496732 3.996693 4.894486 10.810314 10.331110 10.786055 2.463814 1.777525 0.000000 8.032266 7.324970 5.402110 2.078678 4.191828 6.065105 6.321316 6.231358 7.359175 7.220190 8.135257 6.885630 5.166509 4.280853 5.025681 3.077695 4.767764 9.267634 2.702714 3.733156 1.094542 5.387607 7.080309 8.086165 7.001117 8.833712 8.817895 7.858501 6.981050 7.811037 2.907178 5.659252 9.843238 9.214757 9.921369 3.746606 1.777498 1.793582 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5829940 0.1891016 0.1606406</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.02112 -14.01257 -9.99172 -9.98198 -9.98120 -9.96371 -9.95045 -9.94849 -9.94755 -9.94667 -9.92998 -9.90894 -9.90403 -9.90070 -9.90024 -9.89708 -1.00353 -0.97699 -0.97371 -0.96765 -0.94592 -0.87704 -0.85497 -0.77581 -0.73849 -0.70736 -0.69341 -0.68273 -0.64714 -0.62755 -0.60504 -0.59379 -0.56840 -0.55647 -0.54445 -0.52582 -0.51006 -0.49425 -0.48571 -0.46904 -0.46128 -0.45186 -0.43797 -0.42263 -0.41894 -0.41131 -0.40518 -0.39552 -0.39143 -0.38922 -0.38203 -0.37311 -0.36606 -0.36328 -0.35883 -0.34772 -0.33229 -0.32844 -0.32210 -0.31707 -0.31127 -0.30707 -0.30180 -0.29638 -0.26364 -0.24314 -0.24190 -0.23454 -0.20882 -0.20648 -0.19799 -0.18232 -0.17487</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.04360 -0.02736 0.01880 0.02264 0.03215 0.05885 0.07368 0.07740 0.08145 0.08941 0.09867 0.10987 0.11546 0.11594 0.12271 0.12798 0.13409 0.13590 0.14370 0.14787 0.15122 0.15730 0.16266 0.16858 0.17234 0.17827 0.17968 0.18650 0.19134 0.19654 0.20549 0.21503 0.21840 0.22895 0.23670 0.23812 0.24733 0.25248 0.25410 0.25779 0.26810 0.27199 0.28504 0.28987 0.29201 0.30770 0.30931 0.31904 0.32536 0.33171 0.33764 0.34619 0.35443 0.36070 0.36577 0.37898 0.38047 0.38561 0.38723 0.39766 0.40327 0.40947 0.41637 0.42109 0.43038 0.43416 0.43884 0.44454 0.45076 0.46467 0.47610 0.48772 0.49497 0.50992 0.51344 0.53435 0.53574 0.55161 0.55480 0.55981 0.57442 0.59720 0.60262 0.62164 0.63991 0.64628 0.66106 0.68438 0.69557 0.70962 0.71362 0.74337 0.75600 0.76594 0.77354 0.79330 0.80829 0.82858 0.83173 0.84252 0.85662 0.87499 0.87774 0.88606 0.89325 0.90368 0.91703 0.92265 0.93363 0.95656 0.96675 0.98093 0.99448 1.00243 1.01238 1.01994 1.02586 1.04636 1.04665 1.06409 1.07050 1.07851 1.08108 1.09598 1.11596 1.12050 1.13335 1.15727 1.17011 1.17903 1.18523 1.19601 1.21931 1.24342 1.28263 1.29503 1.32591 1.34767 1.40795 1.42805 1.51647 1.56643 1.70539 1.74408 1.74827 1.77011 1.81218 22.29966 22.46016 22.50589 22.51780 22.54172 22.54537 22.60144 22.61011 22.61586 22.63535 22.68132 22.71230 22.72552 22.81969 31.53274 31.55385 41.50448 41.53012 41.55966 41.56675 41.59884</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="246">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|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|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="246">-18.79267 -18.78440 -18.77118 -18.75539 -18.71358 -14.02112 -14.01257 -9.99172 -9.98198 -9.98120 -9.96371 -9.95045 -9.94849 -9.94755 -9.94667 -9.92998 -9.90894 -9.90403 -9.90070 -9.90024 -9.89708 -1.00353 -0.97699 -0.97371 -0.96765 -0.94592 -0.87704 -0.85497 -0.77581 -0.73849 -0.70736 -0.69341 -0.68273 -0.64714 -0.62755 -0.60504 -0.59379 -0.56840 -0.55647 -0.54445 -0.52582 -0.51006 -0.49425 -0.48571 -0.46904 -0.46128 -0.45186 -0.43797 -0.42263 -0.41894 -0.41131 -0.40518 -0.39552 -0.39143 -0.38922 -0.38203 -0.37311 -0.36606 -0.36328 -0.35883 -0.34772 -0.33229 -0.32844 -0.32210 -0.31707 -0.31127 -0.30707 -0.30180 -0.29638 -0.26364 -0.24314 -0.24190 -0.23454 -0.20882 -0.20648 -0.19799 -0.18232 -0.17487 -0.04360 -0.02736 0.01880 0.02264 0.03215 0.05885 0.07368 0.07740 0.08145 0.08941 0.09867 0.10987 0.11546 0.11594 0.12271 0.12798 0.13409 0.13590 0.14370 0.14787 0.15122 0.15730 0.16266 0.16858 0.17234 0.17827 0.17968 0.18650 0.19134 0.19654 0.20549 0.21503 0.21840 0.22895 0.23670 0.23812 0.24733 0.25248 0.25410 0.25779 0.26810 0.27199 0.28504 0.28987 0.29201 0.30770 0.30931 0.31904 0.32536 0.33171 0.33764 0.34619 0.35443 0.36070 0.36577 0.37898 0.38047 0.38561 0.38723 0.39766 0.40327 0.40947 0.41637 0.42109 0.43038 0.43416 0.43884 0.44454 0.45076 0.46467 0.47610 0.48772 0.49497 0.50992 0.51344 0.53435 0.53574 0.55161 0.55480 0.55981 0.57442 0.59720 0.60262 0.62164 0.63991 0.64628 0.66106 0.68438 0.69557 0.70962 0.71362 0.74337 0.75600 0.76594 0.77354 0.79330 0.80829 0.82858 0.83173 0.84252 0.85662 0.87499 0.87774 0.88606 0.89325 0.90368 0.91703 0.92265 0.93363 0.95656 0.96675 0.98093 0.99448 1.00243 1.01238 1.01994 1.02586 1.04636 1.04665 1.06409 1.07050 1.07851 1.08108 1.09598 1.11596 1.12050 1.13335 1.15727 1.17011 1.17903 1.18523 1.19601 1.21931 1.24342 1.28263 1.29503 1.32591 1.34767 1.40795 1.42805 1.51647 1.56643 1.70539 1.74408 1.74827 1.77011 1.81218 22.29966 22.46016 22.50589 22.51780 22.54172 22.54537 22.60144 22.61011 22.61586 22.63535 22.68132 22.71230 22.72552 22.81969 31.53274 31.55385 41.50448 41.53012 41.55966 41.56675 41.59884</array>
                     <matrix cols="246"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9217 3.6959 3.1248</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2074</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.0517 -126.6274 -119.5595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0330 -6.2372 -15.6688</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.0279 -12.5479 -5.4800 4.0330 -6.2372 -15.6688</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.8541 45.4867 -3.1572 7.2749 -47.1269 49.9908 -13.1485 -0.8547 -24.4490 3.1641</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5422.6771 -1663.8339 -643.4499 5.3194 -213.6318 -1.5370 -128.4038 13.8306 0.8085 -1372.9953 -1100.5334 -376.0364 -26.6514 -37.9431 18.8821</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="4.047602"
                                 y3="-0.715965"
                                 z3="-0.401536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.280172"
                                 y3="3.462084"
                                 z3="-0.03435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.798381"
                                 y3="-2.249299"
                                 z3="0.633912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.252428"
                                 y3="-1.141884"
                                 z3="0.707124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.466303"
                                 y3="1.025857"
                                 z3="-0.844575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.854644"
                                 y3="-0.173354"
                                 z3="0.530792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.349188"
                                 y3="1.522392"
                                 z3="-1.241975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.808154"
                                 y3="1.292199"
                                 z3="0.750552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.207549"
                                 y3="1.642448"
                                 z3="1.3355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.197186"
                                 y3="-0.72607"
                                 z3="0.795765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.802874"
                                 y3="0.280775"
                                 z3="1.784303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.49559"
                                 y3="2.071359"
                                 z3="-0.535022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.722802"
                                 y3="-0.985613"
                                 z3="0.460851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.585586"
                                 y3="-0.315781"
                                 z3="0.180149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.747225"
                                 y3="0.849029"
                                 z3="-0.636946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.741436"
                                 y3="-1.004782"
                                 z3="0.648214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.061589"
                                 y3="1.282356"
                                 z3="-0.970343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.556757"
                                 y3="-1.619115"
                                 z3="-1.45147">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.024099"
                                 y3="-0.564119"
                                 z3="0.318017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.186309"
                                 y3="0.587905"
                                 z3="-0.50919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.189641"
                                 y3="-2.361956"
                                 z3="1.51496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.002291"
                                 y3="1.534269"
                                 z3="1.471144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.124989"
                                 y3="2.370402"
                                 z3="2.156842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.839723"
                                 y3="2.091342"
                                 z3="0.550325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.084312"
                                 y3="-1.760669"
                                 z3="1.169824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.903229"
                                 y3="0.260713"
                                 z3="1.74517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.479066"
                                 y3="0.02248"
                                 z3="2.808567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.366172"
                                 y3="2.066344"
                                 z3="-1.222064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.116408"
                                 y3="2.001349"
                                 z3="-2.115645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.340257"
                                 y3="4.09987"
                                 z3="-0.790141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.570057"
                                 y3="-1.916951"
                                 z3="1.227534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.21446"
                                 y3="2.177105"
                                 z3="-1.581993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.321653"
                                 y3="-1.606178"
                                 z3="-2.243825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.587488"
                                 y3="-1.270339"
                                 z3="-1.858471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.428203"
                                 y3="-2.64914"
                                 z3="-1.063379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.125016"
                                 y3="0.414257"
                                 z3="-0.417837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.235394"
                                 y3="-2.647641"
                                 z3="1.699911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.674982"
                                 y3="-2.170387"
                                 z3="2.475703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.667365"
                                 y3="-3.16959"
                                 z3="0.968103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,9,11,16,17,14,15,8,20,19,10,12,13,7,6,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,19.1/rA:39OOO1OONNCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s6;s9s10;s2s7s8;s3s6;s13;s7s14;s14;s15;s1;s4s16;s5s17s19;s4;s8;s9;s9;s10;s11;s11;s12;s7;s2;s16;s17;s18;s18;s18;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.024896 0.000000 3.739078 5.770494 0.000000 8.384571 7.235743 5.171305 0.000000 8.701540 6.293937 6.374125 2.674437 0.000000 2.443916 3.723683 2.331497 6.185910 6.579066 0.000000 4.403957 2.467285 4.236317 5.663234 4.857306 2.878307 0.000000 3.221048 2.367116 3.684489 6.531256 6.479520 1.482667 2.480269 0.000000 3.047145 2.983680 4.630552 7.987404 8.001307 2.403132 3.850717 1.556645 0.000000 1.468618 4.680242 2.846171 7.461736 8.030506 1.475847 4.161617 2.450482 2.429258 0.000000 2.414803 4.448849 4.092879 8.250586 8.708929 2.360746 4.756881 2.463844 1.552414 1.535514 0.000000 3.781501 1.493719 4.529966 6.701310 6.060780 2.510699 1.454436 1.535411 2.571696 3.534406 3.729480 0.000000 3.445390 4.509756 1.277719 4.983772 5.716376 1.394892 3.054388 2.539753 3.720979 2.510399 3.583589 3.306666 0.000000 4.686676 4.218925 2.420694 3.795508 4.232023 2.469405 2.505018 2.939550 4.422372 3.854437 4.710390 3.246721 1.496445 0.000000 5.049255 3.361773 3.688307 4.249319 3.729065 3.029620 1.421829 2.941345 4.490021 4.482407 5.185437 2.556305 2.594618 1.431975 0.000000 5.890531 5.435890 2.828374 2.515422 3.711713 3.692811 3.785516 4.229206 5.654436 4.948681 5.803683 4.619634 2.471425 1.424709 2.465097 0.000000 6.452832 4.098130 4.819300 3.672957 2.421623 4.439525 2.437878 4.235150 5.762846 5.899799 6.556155 3.669544 3.865855 2.460947 1.423545 2.820146 0.000000 1.469344 5.745403 3.514910 8.116074 8.469575 2.986097 4.494603 4.047501 4.304293 2.444768 3.760370 4.325261 3.477010 4.638951 5.027867 5.732097 6.341596 0.000000 7.109835 5.904340 4.189388 1.412094 2.441229 4.898990 4.262178 5.194581 6.688621 6.241703 7.033591 5.301038 3.773238 2.455000 2.844837 1.395864 2.448626 6.895779 0.000000 7.351267 5.332526 5.023361 2.368164 1.393797 5.203103 3.729608 5.198811 6.737682 6.646686 7.362277 4.911362 4.324128 2.838238 2.456347 2.442108 1.399971 7.157358 1.427496 0.000000 8.615940 8.138714 5.066488 1.464622 4.137780 6.503227 6.579500 7.064752 8.413435 7.599907 8.422403 7.495236 5.209373 4.354052 5.176037 2.930338 4.897586 8.328158 2.454257 3.715581 0.000000 4.224263 2.461748 3.880454 5.946225 5.960416 2.127614 2.790645 1.107821 2.212073 3.222240 3.084248 2.134598 2.729214 2.758751 2.823898 3.827797 3.925771 5.001080 4.684522 4.728815 6.491429 0.000000 4.113657 3.065361 5.392037 8.298441 8.273090 3.275440 4.469468 2.207765 1.100607 3.383176 2.228196 3.160775 4.462031 4.989114 5.011373 6.111458 6.153350 5.396535 7.057193 7.079371 8.735619 2.382256 0.000000 2.971570 2.961769 5.300747 8.715575 8.489468 3.011605 3.964830 2.192257 1.103471 2.900156 2.191395 2.583281 4.380737 5.051201 4.898269 6.383173 6.147550 4.225488 7.363253 7.262783 9.232176 3.034676 1.780341 0.000000 2.118610 5.655273 2.398217 7.377313 8.296645 2.107135 4.906747 3.335322 3.409375 1.105919 2.249757 4.484972 2.584586 4.066364 4.975502 4.912361 6.349852 2.667289 6.282515 6.903302 7.306919 3.909248 4.247541 3.973967 0.000000 2.508854 5.151894 4.938101 9.320455 9.750916 3.310136 5.590542 3.410677 2.225387 2.187623 1.101233 4.482156 4.547392 5.736613 6.160213 6.852472 7.544963 3.945283 8.096891 8.404155 9.466345 4.112706 2.789695 2.431029 2.779473 0.000000 3.342649 4.974755 4.132333 8.096160 8.802335 2.804525 5.334113 2.939313 2.206342 2.165908 1.104846 4.394505 3.758326 4.852257 5.515095 5.742476 6.823951 4.566048 6.988425 7.466889 8.134373 3.195093 2.462287 3.083816 2.453758 1.793268 0.000000 3.352866 2.130293 4.952514 7.603970 6.921548 2.889707 2.089140 2.191323 2.725571 3.543980 3.780293 1.109038 3.853220 4.043958 3.393738 5.459139 4.503673 3.879785 6.192431 5.789992 8.371369 3.065394 3.476386 2.305069 4.569780 4.301330 4.654235 0.000000 5.077031 2.796405 5.108147 6.077390 4.854734 3.841149 1.023174 3.402937 4.646973 5.040467 5.635601 2.098907 3.990988 3.336548 2.064038 4.486349 2.563657 5.038342 4.729389 3.935284 7.124731 3.723977 5.238501 4.580237 5.809952 6.391351 6.282615 2.421600 0.000000 5.538320 0.990757 6.529434 7.809988 6.570286 4.502210 2.798172 3.236615 3.747539 5.408602 5.222809 2.050383 5.273363 4.914092 3.866396 6.133772 4.420793 6.169037 6.482932 5.736081 8.811836 3.436559 3.855001 3.475394 6.420990 5.819080 5.843827 2.318250 2.767409 0.000000 5.971124 6.216927 2.464211 2.840189 4.619740 3.905657 4.648769 4.683852 5.958733 4.932669 5.831670 5.330235 2.590829 2.151731 3.435692 1.094091 3.912523 5.792235 2.184402 3.450041 2.672614 4.311291 6.425609 6.766885 4.657349 6.849350 5.635130 6.112370 5.419787 6.981624 0.000000 6.998339 4.032224 5.794868 4.517638 2.634379 5.152293 2.667687 4.733419 6.180276 6.585443 7.150967 3.856397 4.775301 3.460181 2.193098 3.914329 1.094559 6.909072 3.432180 2.149640 5.839138 4.481336 6.521193 6.419289 7.152311 8.087278 7.505709 4.596086 2.397628 4.118261 5.006994 0.000000 2.064367 6.310283 4.594391 9.079567 9.279746 3.979650 5.154816 4.866678 4.960480 3.358292 4.478341 4.942764 4.544458 5.623324 5.856929 6.744377 7.121178 1.101390 7.849139 8.012019 9.334977 5.889106 6.050708 4.659527 3.634265 4.442477 5.374863 4.284311 5.542091 6.600068 6.845375 7.581031 0.000000 2.135866 5.237588 3.220441 7.306383 7.487087 2.729288 3.631721 3.739112 4.366950 2.777216 4.141609 3.756422 2.989544 3.890443 4.135716 5.009349 5.377634 1.107600 6.060177 6.213723 7.648604 4.633035 5.446709 4.321030 3.107705 4.548957 4.924179 3.404035 4.108080 5.615698 5.217922 5.917771 1.807931 0.000000 2.135148 6.558963 3.155414 8.024874 8.710724 3.338710 5.187861 4.631312 4.921487 2.684769 4.102934 5.128085 3.522754 4.806395 5.463810 5.688465 6.753010 1.108193 6.920099 7.384941 8.047476 5.459832 5.971395 5.024496 2.427929 4.304753 4.704477 4.836205 5.805368 7.069887 5.546800 7.443201 1.810932 1.800018 0.000000 9.242001 7.103714 6.579311 2.109152 0.995019 7.068298 5.645713 7.085532 8.603156 8.487180 9.196438 6.825843 6.076899 4.636482 4.404781 3.820831 3.231632 8.976424 2.431575 1.948611 3.509700 6.508961 8.861041 9.171505 8.639679 10.260014 9.197467 7.713240 5.733580 7.451316 4.558456 3.596418 9.831376 8.024712 9.108166 0.000000 9.711924 9.098847 6.140152 2.054058 4.534369 7.599841 7.565145 8.126205 9.477392 8.695880 9.501212 8.518804 6.308543 5.419222 6.150713 4.001599 5.713858 9.396329 3.337742 4.421271 1.099737 7.513283 9.761432 10.302294 8.383628 10.547618 9.181529 9.409750 8.050675 9.745176 3.767194 6.570777 10.391095 8.703822 9.093607 3.724549 0.000000 8.368522 7.910667 4.838326 2.125826 4.676154 6.192543 6.606943 6.710472 7.950284 7.220453 7.899656 7.334282 4.980344 4.272412 5.232325 2.904643 5.138065 8.247705 2.767554 4.093478 1.106616 6.050661 8.182912 8.851001 6.896466 8.945928 7.489985 8.253418 7.270385 8.668015 2.460257 6.123619 9.302605 7.669008 7.950443 4.141927 1.806795 0.000000 8.210780 8.334395 4.571816 2.126500 4.639599 6.297719 6.559865 7.066555 8.399711 7.288522 8.268959 7.508863 4.929567 4.273460 5.220412 2.915120 5.114285 7.774718 2.761319 4.066027 1.106390 6.647182 8.845376 9.176509 6.900065 9.264227 8.040404 8.283441 7.110911 9.000708 2.456647 6.099267 8.751294 7.121787 7.398978 4.109688 1.807398 1.808680 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5369283 0.1956807 0.1640000</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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 67656 LenC2= 11675 LenP2D= 37390.</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= 246 RedAO= T EigKep= 2.82D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">-1028.19456956700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.10269915911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091870407884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.40661411077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303914951656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.47760709315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070992982386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.56542968821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087822595058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57189150741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006461819204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57254118813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649680712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57276946054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228272414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57278299077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013530232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290633831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123347535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290662837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290684483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290703640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290710276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290710410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290710429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290710432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.57290710432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1028.57290710</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025411949776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.984644393798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.141473025232e+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=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</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=  30381 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">7.56048516e-01 1.45408394e+00 1.22939618e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 8 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015688207 -0.004472551 -0.025236010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003268713 0.015531833 0.032591097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013485898 -0.056561760 -0.008151942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036932736 -0.021930962 -0.019611362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013802803 0.023027134 -0.005434694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006003870 -0.000226515 -0.003276303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014290253 -0.009759862 -0.003266811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011073483 0.005609143 0.005810714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803533 0.006016516 0.004423585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001483828 0.004509121 0.000695976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006067462 0.007050195 0.013189883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001832640 -0.007328138 -0.017398229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010978205 0.033910377 0.004770000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011056263 -0.004066824 0.006908471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020638484 0.005780024 0.008962490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011771 0.004161248 -0.000124682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005013295 0.007508296 -0.006647916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011516100 -0.010060497 -0.009329411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035130060 -0.009354494 0.006339454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014749730 0.012340511 -0.009868055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005372053 -0.001364185 0.017029731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008010649 0.004503322 -0.000691543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003117119 -0.000214942 0.005194213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001971715 0.005977864 0.000185804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005317616 -0.010932369 0.006491478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116160 -0.001695662 -0.007413025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004221272 -0.001656214 0.002672629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010311336 -0.004438813 -0.006075141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287075 0.002536373 -0.005517647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543200 0.015987629 -0.006655893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002739326 -0.003947979 -0.000933508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560256 0.004115393 -0.000542321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001216050 -0.002777306 -0.005103148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799920 -0.005824526 0.008755003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008944987 0.006513632 0.003552822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015163719 -0.012649249 0.001833337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003933294 -0.003959895 -0.001585048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179680 0.008977931 0.006249609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005531264 -0.000833799 0.007206396</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056561760</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011861512</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">-1028.62427204742</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62431534647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043299054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62431388522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001461247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451904852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205163298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451887097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000177551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451937906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451961021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451964267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451964343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451964354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62451964356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1028.62451964</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023875067055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.955984773956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.128278738152e+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=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</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=  30381 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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">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 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 V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-18.806921 -18.793183 -18.767117 -18.757160 -18.722725 -14.024443 -14.016201 -9.993368 -9.992320 -9.974454 -9.973345 -9.965798 -9.959148 -9.956663 -9.946322 -9.923523 -9.915093 -9.911028 -9.907019 -9.901293 -9.899534 -0.989500 -0.963590 -0.946766 -0.938214 -0.923986 -0.861934 -0.844035 -0.775451 -0.723616 -0.701665 -0.691652 -0.680462 -0.646748 -0.617552 -0.598600 -0.583174 -0.561944 -0.546689 -0.537231 -0.518712 -0.500149 -0.490326 -0.469565 -0.459905 -0.457211 -0.441006 -0.430386 -0.421510 -0.408629 -0.402552 -0.399200 -0.394825 -0.388252 -0.373671 -0.369376 -0.368093 -0.359089 -0.358102 -0.353010 -0.334075 -0.330289 -0.319374 -0.314832 -0.308970 -0.304549 -0.302781 -0.297240 -0.292802 -0.288617 -0.267113 -0.244119 -0.235282 -0.214028 -0.210219 -0.202042 -0.190541 -0.175055 -0.060799 -0.030375 0.012965 0.016853 0.024383 0.059022 0.065459 0.082728 0.085574 0.090185 0.100124 0.103627 0.105260 0.107872 0.118511 0.122845 0.124608 0.130212 0.135092 0.140790 0.148461 0.153607 0.158330 0.162435 0.167367 0.171681 0.179562 0.184998 0.188443 0.192347 0.206647 0.209587 0.209856 0.221759 0.224260 0.231715 0.241536 0.243010 0.250143 0.254583 0.265643 0.275311 0.282443 0.283969 0.284637 0.291936 0.300502 0.308872 0.313569 0.323489 0.325991 0.332070 0.339733 0.349681 0.357847 0.364388 0.371295 0.382106 0.387203 0.394426 0.398430 0.403056 0.408117 0.410788 0.422080 0.423979 0.431218 0.434214 0.452076 0.454720 0.463865 0.477801 0.484552 0.487614 0.492662 0.516513 0.524687 0.538211 0.546445 0.552821 0.574763 0.584015 0.596406 0.609456 0.617091 0.635971 0.649038 0.671500 0.693532 0.697297 0.701051 0.724541 0.732068 0.766871 0.771603 0.787307 0.806325 0.810745 0.823784 0.832701 0.844527 0.853766 0.856535 0.878074 0.893048 0.906447 0.918046 0.929421 0.942759 0.951497 0.968706 0.975532 0.981232 1.006732 1.013938 1.023671 1.033164 1.043700 1.049697 1.056824 1.082106 1.089495 1.091399 1.108731 1.114498 1.124848 1.147836 1.150397 1.158482 1.171737 1.176797 1.191571 1.231482 1.241440 1.258953 1.262501 1.323394 1.366706 1.397543 1.478568 1.516869 1.580750 1.710497 1.729815 1.751420 1.781750 1.794465 22.277501 22.469285 22.502092 22.506045 22.529788 22.553900 22.600532 22.611202 22.615611 22.639512 22.677276 22.690659 22.720406 22.795160 31.526516 31.553086 41.492282 41.521980 41.546443 41.549314 41.589779</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">29.117006 29.116753 29.118273 29.117814 29.117614 22.044428 22.046174 15.956127 15.960854 15.960012 15.955429 15.954818 15.958488 15.956071 15.957542 15.958426 15.952933 15.953089 15.953353 15.957080 15.956224 2.463368 2.669660 2.228722 2.427971 2.540945 2.075637 2.021700 1.683591 1.635307 1.648668 1.732630 1.691209 1.657554 1.646431 1.745736 1.719532 1.511401 1.674689 1.480412 1.497753 1.539502 1.445714 1.725466 1.444859 1.465983 1.492351 1.570851 1.191014 1.458939 1.233050 1.326173 1.610413 1.496140 1.487548 1.379924 1.301616 1.557446 1.325033 1.361929 1.715754 2.016596 1.536552 1.385155 1.702719 2.116242 1.968890 1.808169 1.421659 1.671379 2.070522 2.213464 1.745088 2.153145 1.968877 1.978206 2.331466 1.898271 1.873812 1.665527 1.992065 1.893095 1.428131 1.596339 1.650412 1.848109 1.265060 1.501176 1.626975 1.644209 1.848349 1.407390 1.547339 1.383814 1.517718 1.557599 1.838962 1.658899 1.689415 1.524344 1.774037 1.163078 1.622621 1.713092 1.362761 2.038997 1.762358 1.600775 1.635949 1.263367 1.723104 1.681058 1.549453 1.586679 1.489077 1.884433 1.812971 1.440653 1.541249 1.784419 1.625172 1.521364 1.813795 1.508776 1.947784 1.540322 1.784010 1.826254 1.972869 2.091192 1.743874 1.650915 1.734647 1.819417 1.706830 2.264111 2.255160 2.150220 2.532887 1.518672 2.150347 2.200406 2.258204 1.895959 2.151176 1.978349 1.872976 2.156638 2.384951 2.283127 2.234689 1.936989 1.810779 2.484738 2.115997 1.818111 1.959318 2.217513 1.940623 2.504548 2.302343 2.489973 2.531558 2.420244 2.443113 2.596777 2.455118 2.346403 2.536939 2.311936 2.604731 2.584621 2.438055 2.645064 2.752301 2.641621 2.621160 2.811240 2.869192 2.662208 2.773414 2.926572 2.787984 2.821434 2.954627 2.908584 2.801677 2.784666 2.787881 2.849368 2.887214 2.858340 2.866648 2.795098 2.952431 2.654365 2.773022 2.827427 2.699717 2.734201 2.746076 2.725684 2.809791 2.740402 2.785962 2.701016 2.884404 2.919134 2.722382 2.893511 2.884561 2.982786 2.997606 2.944201 2.961769 3.066202 2.977038 3.516149 3.919117 3.786004 4.739329 5.069525 5.152621 5.075678 5.366704 57.408975 57.410534 57.397343 57.390367 57.410265 57.400599 57.406778 57.403987 57.401803 57.394679 57.374623 57.397178 57.398557 57.385432 80.071707 80.074676 105.850773 105.845579 105.845734 105.840850 105.842585</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.023875067055D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14697.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T12:46:11.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.207913 -0.394419 -0.230720 -0.289731 -0.407448 -0.207726 -0.428398 -0.088492 -0.508439 0.016570 -0.519856 -0.222443 0.140691 0.126873 0.435691 -0.531919 -0.551372 -0.523997 0.170945 0.152859 -0.534736 0.292192 0.231740 0.263164 0.226246 0.236831 0.248966 0.240172 0.288847 0.337418 0.285745 0.241707 0.242983 0.205866 0.209369 0.369837 0.240443 0.212613 0.229844</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="73">-14.02444 -14.01620 -9.99337 -9.99232 -9.97445 -9.97335 -9.96580 -9.95915 -9.95666 -9.94632 -9.92352 -9.91509 -9.91103 -9.90702 -9.90129 -9.89953 -0.98950 -0.96359 -0.94677 -0.93821 -0.92399 -0.86193 -0.84403 -0.77545 -0.72362 -0.70167 -0.69165 -0.68046 -0.64675 -0.61755 -0.59860 -0.58317 -0.56194 -0.54669 -0.53723 -0.51871 -0.50015 -0.49033 -0.46957 -0.45991 -0.45721 -0.44101 -0.43039 -0.42151 -0.40863 -0.40255 -0.39920 -0.39483 -0.38825 -0.37367 -0.36938 -0.36809 -0.35909 -0.35810 -0.35301 -0.33408 -0.33029 -0.31937 -0.31483 -0.30897 -0.30455 -0.30278 -0.29724 -0.29280 -0.28862 -0.26711 -0.24412 -0.23528 -0.21403 -0.21022 -0.20204 -0.19054 -0.17506</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.06080 -0.03037 0.01296 0.01685 0.02438 0.05902 0.06546 0.08273 0.08557 0.09018 0.10012 0.10363 0.10526 0.10787 0.11851 0.12284 0.12461 0.13021 0.13509 0.14079 0.14846 0.15361 0.15833 0.16244 0.16737 0.17168 0.17956 0.18500 0.18844 0.19235 0.20665 0.20959 0.20986 0.22176 0.22426 0.23171 0.24154 0.24301 0.25014 0.25458 0.26564 0.27531 0.28244 0.28397 0.28464 0.29194 0.30050 0.30887 0.31357 0.32349 0.32599 0.33207 0.33973 0.34968 0.35785 0.36439 0.37129 0.38211 0.38720 0.39443 0.39843 0.40306 0.40812 0.41079 0.42208 0.42398 0.43122 0.43421 0.45208 0.45472 0.46386 0.47780 0.48455 0.48761 0.49266 0.51651 0.52469 0.53821 0.54644 0.55282 0.57476 0.58402 0.59641 0.60946 0.61709 0.63597 0.64904 0.67150 0.69353 0.69730 0.70105 0.72454 0.73207 0.76687 0.77160 0.78731 0.80632 0.81075 0.82378 0.83270 0.84453 0.85377 0.85653 0.87807 0.89305 0.90645 0.91805 0.92942 0.94276 0.95150 0.96871 0.97553 0.98123 1.00673 1.01394 1.02367 1.03316 1.04370 1.04970 1.05682 1.08211 1.08950 1.09140 1.10873 1.11450 1.12485 1.14784 1.15040 1.15848 1.17174 1.17680 1.19157 1.23148 1.24144 1.25895 1.26250 1.32339 1.36671 1.39754 1.47857 1.51687 1.58075 1.71050 1.72982 1.75142 1.78175 1.79446 22.27750 22.46928 22.50209 22.50605 22.52979 22.55390 22.60053 22.61120 22.61561 22.63951 22.67728 22.69066 22.72041 22.79516 31.52652 31.55309 41.49228 41.52198 41.54644 41.54931 41.58978</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="246">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|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|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="246">-18.80692 -18.79318 -18.76712 -18.75716 -18.72273 -14.02444 -14.01620 -9.99337 -9.99232 -9.97445 -9.97335 -9.96580 -9.95915 -9.95666 -9.94632 -9.92352 -9.91509 -9.91103 -9.90702 -9.90129 -9.89953 -0.98950 -0.96359 -0.94677 -0.93821 -0.92399 -0.86193 -0.84403 -0.77545 -0.72362 -0.70167 -0.69165 -0.68046 -0.64675 -0.61755 -0.59860 -0.58317 -0.56194 -0.54669 -0.53723 -0.51871 -0.50015 -0.49033 -0.46957 -0.45991 -0.45721 -0.44101 -0.43039 -0.42151 -0.40863 -0.40255 -0.39920 -0.39483 -0.38825 -0.37367 -0.36938 -0.36809 -0.35909 -0.35810 -0.35301 -0.33408 -0.33029 -0.31937 -0.31483 -0.30897 -0.30455 -0.30278 -0.29724 -0.29280 -0.28862 -0.26711 -0.24412 -0.23528 -0.21403 -0.21022 -0.20204 -0.19054 -0.17506 -0.06080 -0.03037 0.01296 0.01685 0.02438 0.05902 0.06546 0.08273 0.08557 0.09018 0.10012 0.10363 0.10526 0.10787 0.11851 0.12284 0.12461 0.13021 0.13509 0.14079 0.14846 0.15361 0.15833 0.16244 0.16737 0.17168 0.17956 0.18500 0.18844 0.19235 0.20665 0.20959 0.20986 0.22176 0.22426 0.23171 0.24154 0.24301 0.25014 0.25458 0.26564 0.27531 0.28244 0.28397 0.28464 0.29194 0.30050 0.30887 0.31357 0.32349 0.32599 0.33207 0.33973 0.34968 0.35785 0.36439 0.37129 0.38211 0.38720 0.39443 0.39843 0.40306 0.40812 0.41079 0.42208 0.42398 0.43122 0.43421 0.45208 0.45472 0.46386 0.47780 0.48455 0.48761 0.49266 0.51651 0.52469 0.53821 0.54644 0.55282 0.57476 0.58402 0.59641 0.60946 0.61709 0.63597 0.64904 0.67150 0.69353 0.69730 0.70105 0.72454 0.73207 0.76687 0.77160 0.78731 0.80632 0.81075 0.82378 0.83270 0.84453 0.85377 0.85653 0.87807 0.89305 0.90645 0.91805 0.92942 0.94276 0.95150 0.96871 0.97553 0.98123 1.00673 1.01394 1.02367 1.03316 1.04370 1.04970 1.05682 1.08211 1.08950 1.09140 1.10873 1.11450 1.12485 1.14784 1.15040 1.15848 1.17174 1.17680 1.19157 1.23148 1.24144 1.25895 1.26250 1.32339 1.36671 1.39754 1.47857 1.51687 1.58075 1.71050 1.72982 1.75142 1.78175 1.79446 22.27750 22.46928 22.50209 22.50605 22.52979 22.55390 22.60053 22.61120 22.61561 22.63951 22.67728 22.69066 22.72041 22.79516 31.52652 31.55309 41.49228 41.52198 41.54644 41.54931 41.58978</array>
                        <matrix cols="246"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">1.13241 0.85935 0.94643 0.91053 1.17981 1.22718 0.99946 0.40735 0.39386 0.20813 1.13240 0.85942 0.94795 0.91533 1.33707 0.96566 1.12286 0.52500 0.22819 0.38370 1.13250 0.85921 0.96776 0.87386 1.30326 1.02530 1.05053 0.45993 0.23379 0.39122 1.13228 0.85946 0.93588 0.90565 1.10819 1.10250 1.22961 0.34754 0.29724 0.40756 1.13230 0.85945 0.94850 0.89894 0.98416 1.21554 1.25773 0.22210 0.42913 0.47650 1.15924 0.83093 0.81975 0.73264 0.96439 0.94233 1.16747 0.07395 0.07346 0.45202 1.15912 0.83118 0.81489 0.74687 0.99818 1.12480 0.99202 0.15722 0.37189 0.21182 1.17436 0.81402 0.73712 0.56862 0.94102 0.76048 0.89636 0.11670 -0.03851 0.08551 1.17428 0.81419 0.72561 0.64182 0.84469 0.89456 0.92530 0.09090 0.13898 0.22168 1.17450 0.81403 0.75165 0.55636 0.75368 0.97645 0.78678 0.03515 0.19551 0.01576 1.17427 0.81418 0.72551 0.64211 0.92952 0.84074 0.90330 0.22523 0.05857 0.17345 1.17456 0.81398 0.75409 0.55554 0.86245 0.73733 0.90167 0.19920 0.06780 0.18684 1.17450 0.81391 0.78633 0.25720 0.88685 0.86086 0.75035 0.09476 0.05500 0.18760 1.17426 0.81385 0.74120 0.49619 0.89596 0.86564 0.86899 -0.03166 -0.06088 0.09113 1.17437 0.81388 0.75881 0.36520 0.87012 0.85987 0.83655 -0.09531 -0.08806 0.06895 1.17430 0.81396 0.74418 0.57562 0.90062 0.90227 0.83694 0.09628 0.19825 0.25079 1.17426 0.81408 0.74152 0.55326 0.89679 0.89346 0.86484 0.13140 0.22099 0.26834 1.17436 0.81431 0.74853 0.67208 0.94507 0.86327 0.82368 0.19301 0.15388 0.12495 1.17433 0.81397 0.76156 0.31942 0.82581 0.87291 0.86921 0.01241 0.01823 0.11873 1.17441 0.81394 0.77292 0.32530 0.81068 0.88435 0.84879 -0.01506 0.08573 0.13679 1.17436 0.81431 0.74919 0.68772 0.98247 0.76665 0.88225 0.22086 0.09587 0.14878 0.51250 0.19950 0.51495 0.23640 0.51447 0.25804 0.51146 0.21016 0.51048 0.24498 0.51294 0.26295 0.51610 0.24037 0.50045 0.20875 0.49044 0.16853 0.50818 0.20755 0.51024 0.23812 0.51445 0.26330 0.51245 0.26142 0.51167 0.26728 0.47068 0.14556 0.51294 0.24630 0.51135 0.25918 0.51089 0.25455</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.264510 -0.417578 -0.297368 -0.325917 -0.424343 -0.216179 -0.407985 -0.055678 -0.472011 -0.059865 -0.486883 -0.253471 0.132628 0.145336 0.435602 -0.493198 -0.558963 -0.513146 0.213428 0.162146 -0.522466 0.287996 0.248645 0.227488 0.278389 0.244539 0.224107 0.243532 0.290807 0.341026 0.284275 0.251639 0.222255 0.226131 0.221047 0.383757 0.240759 0.229470 0.234558</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.62134196e-01 4.41346862e-01 -1.07763854e-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">-0.6663 1.1218 -0.2739</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3332</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.7944 -119.8405 -113.5195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.2304 -7.7158 -9.8771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7429 -2.7890 3.5319 15.2304 -7.7158 -9.8771</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-120.4999 -11.5482 -55.2234 -21.8847 -62.6832 23.0788 -0.3453 -5.3906 -49.6819 13.2258</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5769.4690 -1754.2992 -798.2319 9.1812 -179.8070 -121.3991 8.4091 -95.6335 119.5435 -1194.5949 -1058.0407 -385.9947 15.5862 -119.9568 -46.8454</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">-1028.6245196</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.322E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.954E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5523452,-2.0735634,2.6259086,11.3234023,-5.7365001,-7.3434003</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2621342 0.4413469 -0.1077639</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="4.0476016"
                        y3="-0.71596452"
                        z3="-0.40153649">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017398 -0.000000547 0.000017383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002901 0.000028760 0.000021937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019258 -0.000013302 -0.000006007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026402 -0.000016332 -0.000000997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000049161 0.000052298 -0.000024670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007245 -0.000042128 0.000040206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000064876 0.000087053 0.000060738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011795 0.000049763 0.000003089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018724 -0.000054889 0.000020582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000044040 -0.000002697 -0.000008878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000031008 0.000066869 0.000034186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000079346 -0.000071078 -0.000082330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000065682 0.000029018 -0.000050885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021100 -0.000015612 0.000025757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000034561 -0.000018926 -0.000010823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017585 0.000008726 0.000008491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020282 0.000021592 -0.000013694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000048053 -0.000028367 -0.000060101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002899 0.000064420 -0.000015700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000073468 -0.000070600 0.000043125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000080 -0.000007531 -0.000007907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010335 -0.000005155 0.000003799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020477 -0.000002182 -0.000008224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013454 -0.000016332 -0.000012300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006279 0.000010000 -0.000013800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000712 -0.000006215 -0.000015499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013287 -0.000013451 -0.000004882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000804 0.000009645 0.000006409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003485 -0.000028386 0.000000600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005203 -0.000004740 0.000003755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003520 -0.000003190 -0.000013292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001270 -0.000005158 0.000004570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006961 0.000011271 0.000016301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000007532 0.000006727 0.000011523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000521 -0.000005755 0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001003 -0.000020196 0.000015212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005553 0.000006526 0.000004296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003950 -0.000002187 -0.000001222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000004375 0.000002289 0.000006179</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.28017233"
                        y3="3.46208433"
                        z3="-0.03434998"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.79838064"
                        y3="-2.24929936"
                        z3="0.63391189"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.25242832"
                        y3="-1.1418837"
                        z3="0.70712369"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.46630295"
                        y3="1.02585736"
                        z3="-0.84457465"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85464433"
                        y3="-0.17335362"
                        z3="0.53079152"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.34918797"
                        y3="1.52239162"
                        z3="-1.24197479"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80815446"
                        y3="1.29219889"
                        z3="0.75055165"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.20754944"
                        y3="1.64244769"
                        z3="1.33549962"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.19718579"
                        y3="-0.72606982"
                        z3="0.79576487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8028743"
                        y3="0.28077469"
                        z3="1.784303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49558967"
                        y3="2.07135851"
                        z3="-0.53502188"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.72280197"
                        y3="-0.98561289"
                        z3="0.46085065"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.58558604"
                        y3="-0.31578109"
                        z3="0.18014851"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.74722455"
                        y3="0.84902863"
                        z3="-0.63694586"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.74143622"
                        y3="-1.0047817"
                        z3="0.64821409"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.06158924"
                        y3="1.28235629"
                        z3="-0.97034319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.55675706"
                        y3="-1.61911534"
                        z3="-1.45147042"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.02409863"
                        y3="-0.56411941"
                        z3="0.31801694"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.18630866"
                        y3="0.58790531"
                        z3="-0.50918961"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.18964132"
                        y3="-2.36195605"
                        z3="1.51496023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.00229098"
                        y3="1.5342687"
                        z3="1.47114396"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.12498874"
                        y3="2.37040184"
                        z3="2.15684184"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.83972287"
                        y3="2.09134217"
                        z3="0.55032544"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.08431227"
                        y3="-1.76066923"
                        z3="1.16982442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.90322896"
                        y3="0.26071319"
                        z3="1.74517049"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.47906582"
                        y3="0.02247974"
                        z3="2.80856729"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.36617175"
                        y3="2.06634401"
                        z3="-1.22206376"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.11640797"
                        y3="2.00134936"
                        z3="-2.11564454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.34025714"
                        y3="4.09986965"
                        z3="-0.79014056"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.57005658"
                        y3="-1.91695092"
                        z3="1.22753449"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21446024"
                        y3="2.17710462"
                        z3="-1.58199278"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.32165312"
                        y3="-1.60617825"
                        z3="-2.2438252"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.5874877"
                        y3="-1.27033938"
                        z3="-1.85847101"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.42820337"
                        y3="-2.64913969"
                        z3="-1.06337908"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.12501607"
                        y3="0.41425714"
                        z3="-0.41783749"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.23539407"
                        y3="-2.64764146"
                        z3="1.69991102"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.67498225"
                        y3="-2.17038736"
                        z3="2.47570299"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.66736512"
                        y3="-3.16958999"
                        z3="0.96810272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,9,11,16,17,14,15,8,20,19,10,12,13,7,6,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,19.1/rA:39OOO1OONNCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s6;s9s10;s2s7s8;s3s6;s13;s7s14;s14;s15;s1;s4s16;s5s17s19;s4;s8;s9;s9;s10;s11;s11;s12;s7;s2;s16;s17;s18;s18;s18;s5;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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131468</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18N2O5)]</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="4.0476"
                        y3="-0.71597"
                        z3="-0.40154"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.28017"
                        y3="3.46208"
                        z3="-0.03435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.79838"
                        y3="-2.2493"
                        z3="0.63391"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.25243"
                        y3="-1.14188"
                        z3="0.70712"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.4663"
                        y3="1.02586"
                        z3="-0.84458"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85464"
                        y3="-0.17335"
                        z3="0.53079"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.34919"
                        y3="1.52239"
                        z3="-1.24198"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80815"
                        y3="1.2922"
                        z3="0.75055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.20755"
                        y3="1.64245"
                        z3="1.3355"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.19719"
                        y3="-0.72607"
                        z3="0.79577"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.80287"
                        y3="0.28078"
                        z3="1.7843"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49559"
                        y3="2.07136"
                        z3="-0.53502"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7228"
                        y3="-0.98561"
                        z3="0.46085"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.58559"
                        y3="-0.31578"
                        z3="0.18015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.74723"
                        y3="0.84903"
                        z3="-0.63695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.74144"
                        y3="-1.00478"
                        z3="0.64821"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.06159"
                        y3="1.28236"
                        z3="-0.97034"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.55676"
                        y3="-1.61912"
                        z3="-1.45147"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.0241"
                        y3="-0.56412"
                        z3="0.31802"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.18631"
                        y3="0.58791"
                        z3="-0.50919"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.18964"
                        y3="-2.36196"
                        z3="1.51496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.00229"
                        y3="1.53427"
                        z3="1.47114"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.12499"
                        y3="2.3704"
                        z3="2.15684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.83972"
                        y3="2.09134"
                        z3="0.55033"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.08431"
                        y3="-1.76067"
                        z3="1.16982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.90323"
                        y3="0.26071"
                        z3="1.74517"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.47907"
                        y3="0.02248"
                        z3="2.80857"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.36617"
                        y3="2.06634"
                        z3="-1.22206"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.11641"
                        y3="2.00135"
                        z3="-2.11565"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.34026"
                        y3="4.09987"
                        z3="-0.79014"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.57006"
                        y3="-1.91695"
                        z3="1.22753"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21446"
                        y3="2.17711"
                        z3="-1.58199"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.32165"
                        y3="-1.60618"
                        z3="-2.24383"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.58749"
                        y3="-1.27034"
                        z3="-1.85847"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4282"
                        y3="-2.64914"
                        z3="-1.06338"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.12502"
                        y3="0.41426"
                        z3="-0.41784"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.23539"
                        y3="-2.64764"
                        z3="1.69991"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.67498"
                        y3="-2.17039"
                        z3="2.4757"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.66737"
                        y3="-3.16959"
                        z3="0.9681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</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/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,9,11,16,17,14,15,8,20,19,10,12,13,7,6,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,19.1/rA:39OOO1OONNCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s6;s9s10;s2s7s8;s3s6;s13;s7s14;s14;s15;s1;s4s16;s5s17s19;s4;s8;s9;s9;s10;s11;s11;s12;s7;s2;s16;s17;s18;s18;s18;s5;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-28273.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=000131468-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000131468</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000257 0.000063 0.065340 0.022707</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.227717e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1775.2064521270</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="4.047602"
                                 y3="-0.715965"
                                 z3="-0.401536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.280172"
                                 y3="3.462084"
                                 z3="-0.03435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.798381"
                                 y3="-2.249299"
                                 z3="0.633912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.252428"
                                 y3="-1.141884"
                                 z3="0.707124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.466303"
                                 y3="1.025857"
                                 z3="-0.844575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.854644"
                                 y3="-0.173354"
                                 z3="0.530792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.349188"
                                 y3="1.522392"
                                 z3="-1.241975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.808154"
                                 y3="1.292199"
                                 z3="0.750552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.207549"
                                 y3="1.642448"
                                 z3="1.3355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.197186"
                                 y3="-0.72607"
                                 z3="0.795765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.802874"
                                 y3="0.280775"
                                 z3="1.784303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.49559"
                                 y3="2.071359"
                                 z3="-0.535022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.722802"
                                 y3="-0.985613"
                                 z3="0.460851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.585586"
                                 y3="-0.315781"
                                 z3="0.180149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.747225"
                                 y3="0.849029"
                                 z3="-0.636946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.741436"
                                 y3="-1.004782"
                                 z3="0.648214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.061589"
                                 y3="1.282356"
                                 z3="-0.970343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.556757"
                                 y3="-1.619115"
                                 z3="-1.45147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.024099"
                                 y3="-0.564119"
                                 z3="0.318017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.186309"
                                 y3="0.587905"
                                 z3="-0.50919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.189641"
                                 y3="-2.361956"
                                 z3="1.51496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.002291"
                                 y3="1.534269"
                                 z3="1.471144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.124989"
                                 y3="2.370402"
                                 z3="2.156842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.839723"
                                 y3="2.091342"
                                 z3="0.550325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.084312"
                                 y3="-1.760669"
                                 z3="1.169824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.903229"
                                 y3="0.260713"
                                 z3="1.74517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.479066"
                                 y3="0.02248"
                                 z3="2.808567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.366172"
                                 y3="2.066344"
                                 z3="-1.222064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.116408"
                                 y3="2.001349"
                                 z3="-2.115645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.340257"
                                 y3="4.09987"
                                 z3="-0.790141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.570057"
                                 y3="-1.916951"
                                 z3="1.227534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.21446"
                                 y3="2.177105"
                                 z3="-1.581993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.321653"
                                 y3="-1.606178"
                                 z3="-2.243825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.587488"
                                 y3="-1.270339"
                                 z3="-1.858471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.428203"
                                 y3="-2.64914"
                                 z3="-1.063379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.125016"
                                 y3="0.414257"
                                 z3="-0.417837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.235394"
                                 y3="-2.647641"
                                 z3="1.699911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.674982"
                                 y3="-2.170387"
                                 z3="2.475703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.667365"
                                 y3="-3.16959"
                                 z3="0.968103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,9,11,16,17,14,15,8,20,19,10,12,13,7,6,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,19.1/rA:39OOO1OONNCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s6;s9s10;s2s7s8;s3s6;s13;s7s14;s14;s15;s1;s4s16;s5s17s19;s4;s8;s9;s9;s10;s11;s11;s12;s7;s2;s16;s17;s18;s18;s18;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.024897 0.000000 3.739078 5.770493 0.000000 8.384571 7.235742 5.171305 0.000000 8.701540 6.293937 6.374125 2.674437 0.000000 2.443916 3.723683 2.331496 6.185909 6.579066 0.000000 4.403958 2.467285 4.236317 5.663234 4.857307 2.878308 0.000000 3.221049 2.367116 3.684488 6.531256 6.479520 1.482667 2.480269 0.000000 3.047145 2.983680 4.630552 7.987404 8.001307 2.403132 3.850717 1.556645 0.000000 1.468618 4.680242 2.846171 7.461736 8.030506 1.475847 4.161617 2.450482 2.429259 0.000000 2.414803 4.448848 4.092878 8.250586 8.708928 2.360746 4.756881 2.463844 1.552414 1.535514 0.000000 3.781502 1.493718 4.529966 6.701311 6.060781 2.510700 1.454436 1.535411 2.571696 3.534407 3.729480 0.000000 3.445391 4.509755 1.277719 4.983772 5.716376 1.394892 3.054389 2.539753 3.720979 2.510400 3.583589 3.306666 0.000000 4.686676 4.218925 2.420694 3.795508 4.232023 2.469404 2.505019 2.939549 4.422372 3.854437 4.710390 3.246721 1.496445 0.000000 5.049256 3.361773 3.688308 4.249318 3.729064 3.029621 1.421830 2.941345 4.490022 4.482407 5.185437 2.556306 2.594619 1.431975 0.000000 5.890531 5.435890 2.828374 2.515422 3.711713 3.692811 3.785516 4.229206 5.654436 4.948681 5.803682 4.619635 2.471425 1.424709 2.465098 0.000000 6.452832 4.098129 4.819300 3.672957 2.421623 4.439525 2.437878 4.235149 5.762846 5.899799 6.556155 3.669544 3.865855 2.460947 1.423544 2.820146 0.000000 1.469343 5.745403 3.514909 8.116073 8.469574 2.986097 4.494603 4.047501 4.304293 2.444767 3.760370 4.325261 3.477010 4.638951 5.027867 5.732096 6.341595 0.000000 7.109836 5.904339 4.189388 1.412094 2.441228 4.898990 4.262179 5.194581 6.688621 6.241703 7.033591 5.301038 3.773238 2.455000 2.844837 1.395865 2.448626 6.895779 0.000000 7.351268 5.332526 5.023362 2.368164 1.393797 5.203103 3.729608 5.198811 6.737682 6.646687 7.362277 4.911362 4.324128 2.838238 2.456346 2.442108 1.399971 7.157358 1.427495 0.000000 8.615940 8.138714 5.066488 1.464622 4.137780 6.503226 6.579500 7.064751 8.413434 7.599906 8.422403 7.495236 5.209373 4.354052 5.176036 2.930337 4.897586 8.328157 2.454257 3.715580 0.000000 4.224264 2.461747 3.880454 5.946225 5.960416 2.127615 2.790645 1.107820 2.212073 3.222240 3.084247 2.134599 2.729214 2.758751 2.823899 3.827797 3.925771 5.001080 4.684522 4.728816 6.491429 0.000000 4.113657 3.065362 5.392037 8.298441 8.273090 3.275440 4.469469 2.207765 1.100607 3.383176 2.228195 3.160775 4.462031 4.989114 5.011374 6.111458 6.153350 5.396535 7.057193 7.079372 8.735619 2.382257 0.000000 2.971570 2.961770 5.300746 8.715575 8.489468 3.011606 3.964830 2.192258 1.103472 2.900156 2.191395 2.583280 4.380737 5.051201 4.898270 6.383173 6.147550 4.225487 7.363253 7.262783 9.232176 3.034676 1.780342 0.000000 2.118610 5.655272 2.398216 7.377313 8.296645 2.107134 4.906747 3.335322 3.409375 1.105919 2.249758 4.484972 2.584586 4.066363 4.975502 4.912361 6.349851 2.667288 6.282515 6.903302 7.306918 3.909248 4.247541 3.973967 0.000000 2.508853 5.151894 4.938100 9.320455 9.750916 3.310136 5.590542 3.410677 2.225388 2.187623 1.101233 4.482156 4.547392 5.736613 6.160213 6.852471 7.544962 3.945282 8.096891 8.404155 9.466344 4.112706 2.789695 2.431029 2.779472 0.000000 3.342648 4.974755 4.132333 8.096160 8.802335 2.804524 5.334113 2.939313 2.206342 2.165908 1.104846 4.394504 3.758326 4.852257 5.515096 5.742476 6.823951 4.566047 6.988426 7.466890 8.134373 3.195093 2.462286 3.083816 2.453758 1.793268 0.000000 3.352867 2.130294 4.952514 7.603970 6.921548 2.889708 2.089140 2.191323 2.725571 3.543980 3.780293 1.109038 3.853221 4.043958 3.393738 5.459139 4.503673 3.879785 6.192431 5.789993 8.371369 3.065395 3.476386 2.305068 4.569779 4.301330 4.654235 0.000000 5.077032 2.796405 5.108146 6.077390 4.854734 3.841149 1.023174 3.402937 4.646974 5.040468 5.635601 2.098908 3.990988 3.336549 2.064038 4.486349 2.563657 5.038342 4.729389 3.935284 7.124730 3.723977 5.238502 4.580237 5.809952 6.391351 6.282615 2.421601 0.000000 5.538321 0.990758 6.529434 7.809988 6.570286 4.502211 2.798172 3.236615 3.747539 5.408602 5.222809 2.050383 5.273364 4.914093 3.866396 6.133773 4.420793 6.169037 6.482932 5.736082 8.811836 3.436559 3.855002 3.475394 6.420990 5.819080 5.843827 2.318251 2.767410 0.000000 5.971125 6.216926 2.464212 2.840188 4.619740 3.905657 4.648769 4.683852 5.958733 4.932669 5.831670 5.330236 2.590829 2.151730 3.435693 1.094091 3.912522 5.792235 2.184402 3.450041 2.672614 4.311292 6.425610 6.766886 4.657350 6.849350 5.635131 6.112370 5.419786 6.981624 0.000000 6.998339 4.032223 5.794868 4.517639 2.634379 5.152293 2.667687 4.733418 6.180275 6.585444 7.150967 3.856397 4.775302 3.460181 2.193098 3.914330 1.094560 6.909071 3.432180 2.149640 5.839138 4.481336 6.521194 6.419289 7.152311 8.087278 7.505709 4.596086 2.397628 4.118260 5.006994 0.000000 2.064367 6.310283 4.594390 9.079567 9.279746 3.979650 5.154816 4.866679 4.960480 3.358292 4.478341 4.942764 4.544458 5.623324 5.856930 6.744377 7.121177 1.101390 7.849140 8.012019 9.334977 5.889106 6.050708 4.659526 3.634265 4.442476 5.374862 4.284311 5.542090 6.600068 6.845375 7.581031 0.000000 2.135866 5.237587 3.220441 7.306383 7.487087 2.729288 3.631721 3.739113 4.366950 2.777216 4.141608 3.756422 2.989545 3.890444 4.135717 5.009349 5.377633 1.107600 6.060178 6.213724 7.648604 4.633035 5.446709 4.321029 3.107705 4.548956 4.924179 3.404034 4.108080 5.615698 5.217922 5.917771 1.807931 0.000000 2.135148 6.558963 3.155413 8.024873 8.710723 3.338710 5.187862 4.631313 4.921487 2.684769 4.102935 5.128086 3.522754 4.806395 5.463811 5.688465 6.753009 1.108193 6.920099 7.384941 8.047475 5.459832 5.971395 5.024496 2.427929 4.304752 4.704477 4.836205 5.805368 7.069888 5.546800 7.443201 1.810932 1.800018 0.000000 9.242001 7.103713 6.579311 2.109152 0.995019 7.068298 5.645713 7.085532 8.603155 8.487180 9.196437 6.825844 6.076899 4.636482 4.404780 3.820831 3.231632 8.976424 2.431574 1.948611 3.509699 6.508961 8.861042 9.171505 8.639678 10.260013 9.197467 7.713240 5.733580 7.451316 4.558455 3.596419 9.831376 8.024712 9.108166 0.000000 9.711924 9.098846 6.140152 2.054058 4.534368 7.599840 7.565145 8.126204 9.477391 8.695880 9.501212 8.518805 6.308542 5.419222 6.150712 4.001599 5.713858 9.396328 3.337742 4.421271 1.099737 7.513283 9.761432 10.302294 8.383628 10.547618 9.181529 9.409750 8.050675 9.745176 3.767193 6.570777 10.391095 8.703822 9.093607 3.724548 0.000000 8.368521 7.910667 4.838326 2.125825 4.676153 6.192543 6.606943 6.710472 7.950283 7.220453 7.899656 7.334282 4.980344 4.272411 5.232324 2.904643 5.138064 8.247705 2.767554 4.093478 1.106616 6.050661 8.182912 8.851000 6.896466 8.945928 7.489984 8.253418 7.270385 8.668015 2.460257 6.123619 9.302604 7.669008 7.950443 4.141927 1.806796 0.000000 8.210780 8.334395 4.571817 2.126500 4.639599 6.297718 6.559866 7.066555 8.399710 7.288522 8.268958 7.508864 4.929567 4.273460 5.220412 2.915120 5.114285 7.774718 2.761319 4.066027 1.106389 6.647182 8.845376 9.176509 6.900065 9.264227 8.040404 8.283442 7.110911 9.000708 2.456646 6.099268 8.751294 7.121788 7.398978 4.109688 1.807398 1.808680 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18N2O5</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="-3.795589"
                                 y3="-1.03936"
                                 z3="0.903228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.519188"
                                 y3="3.146476"
                                 z3="-0.692505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.405155"
                                 y3="-2.446058"
                                 z3="0.191286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.488163"
                                 y3="-0.874928"
                                 z3="-0.382638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.472566"
                                 y3="1.644527"
                                 z3="0.514423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.686996"
                                 y3="-0.544414"
                                 z3="-0.228845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.363986"
                                 y3="1.720371"
                                 z3="0.956503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.807754"
                                 y3="0.801574"
                                 z3="-0.838791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.243452"
                                 y3="0.828963"
                                 z3="-1.439763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.961488"
                                 y3="-1.286832"
                                 z3="-0.279934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.68641"
                                 y3="-0.6584"
                                 z3="-1.478835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.57187"
                                 y3="1.93105"
                                 z3="0.174189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.470375"
                                 y3="-1.182573"
                                 z3="0.012632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.757174"
                                 y3="-0.327481"
                                 z3="0.048526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.795043"
                                 y3="1.026677"
                                 z3="0.512611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.978393"
                                 y3="-0.992403"
                                 z3="-0.261795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.055645"
                                 y3="1.670692"
                                 z3="0.662965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.195817"
                                 y3="-1.563964"
                                 z3="2.137746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.206639"
                                 y3="-0.34559"
                                 z3="-0.115227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.246615"
                                 y3="0.999169"
                                 z3="0.362023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.554819"
                                 y3="-2.268969"
                                 z3="-0.826847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.041484"
                                 y3="0.92088"
                                 z3="-1.629906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.251494"
                                 y3="1.309022"
                                 z3="-2.430124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.914167"
                                 y3="1.406246"
                                 z3="-0.78057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.736788"
                                 y3="-2.366398"
                                 z3="-0.364217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.777086"
                                 y3="-0.78286"
                                 z3="-1.391378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.345916"
                                 y3="-1.151346"
                                 z3="-2.407142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.42943"
                                 y3="2.022391"
                                 z3="0.871478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.177765"
                                 y3="2.441768"
                                 z3="1.657783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.642998"
                                 y3="3.956619"
                                 z3="-0.135782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.904833"
                                 y3="-2.041013"
                                 z3="-0.565176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.113098"
                                 y3="2.709539"
                                 z3="1.002904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.949327"
                                 y3="-1.415518"
                                 z3="2.927205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.267862"
                                 y3="-1.017031"
                                 z3="2.395701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.956193"
                                 y3="-2.641342"
                                 z3="2.038096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.191538"
                                 y3="1.012509"
                                 z3="0.242954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.624149"
                                 y3="-2.482464"
                                 z3="-0.969592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.01227"
                                 y3="-2.402813"
                                 z3="-1.782005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.132156"
                                 y3="-2.946625"
                                 z3="-0.061186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,18,9,11,16,17,14,15,8,20,19,10,12,13,7,6,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,19.1/rA:39OOO1OONNCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s6;s9s10;s2s7s8;s3s6;s13;s7s14;s14;s15;s1;s4s16;s5s17s19;s4;s8;s9;s9;s10;s11;s11;s12;s7;s2;s16;s17;s18;s18;s18;s5;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">0.5369283 0.1956807 0.1640000</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= 13203 NPrTT= 67656 LenC2= 11675 LenP2D= 37390.</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= 246 RedAO= T EigKep= 2.82D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 238 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">-1028.26904276759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.15779811149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111244656104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.46087711366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303079002167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.53687210297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075994989312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.61709761494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080225511971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62361900976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006521394816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62416499339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000545983635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62434263656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177643168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62436605232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023415758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62449957547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133523148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62449910215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000473319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62450012740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001025252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62450026411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62450036559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62450037032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62450037054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62450037062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.62450037060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1028.62450037</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023875237067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.955985214382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.128279024817e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469256287.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      204028 IEndB=      204028 NGot=  2818572288 MDV=  2356850490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2356850490 LenY=  2356789533</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=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 2818571648 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=469063794.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.87D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.83D+02 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.07D-01 5.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.99D-04 2.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.17D-08 1.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 5.75D-12 2.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.71D-15 2.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 566 with 120 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 189.45 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">255.681 -6.117 187.153 -0.174 11.268 125.502</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">436.439 -4.124 376.588 -4.416 33.663 206.663</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">PT2677.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T12:51:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.80692 -18.79318 -18.76712 -18.75715 -18.72272 -14.02444 -14.01619 -9.99336 -9.99232 -9.97445 -9.97334 -9.96579 -9.95915 -9.95665 -9.94632 -9.92353 -9.91509 -9.91102 -9.90702 -9.90129 -9.89954 -0.98950 -0.96359 -0.94676 -0.93821 -0.92398 -0.86193 -0.84403 -0.77545 -0.72362 -0.70166 -0.69165 -0.68046 -0.64675 -0.61755 -0.59860 -0.58317 -0.56194 -0.54669 -0.53723 -0.51871 -0.50015 -0.49032 -0.46956 -0.45990 -0.45721 -0.44100 -0.43039 -0.42151 -0.40863 -0.40255 -0.39920 -0.39482 -0.38825 -0.37367 -0.36938 -0.36809 -0.35909 -0.35810 -0.35301 -0.33407 -0.33029 -0.31937 -0.31483 -0.30897 -0.30455 -0.30278 -0.29724 -0.29280 -0.28861 -0.26711 -0.24412 -0.23528 -0.21402 -0.21022 -0.20204 -0.19054 -0.17505</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.06079 -0.03037 0.01297 0.01685 0.02438 0.05903 0.06547 0.08273 0.08557 0.09020 0.10013 0.10363 0.10526 0.10787 0.11852 0.12285 0.12461 0.13024 0.13509 0.14080 0.14847 0.15360 0.15833 0.16243 0.16737 0.17167 0.17955 0.18499 0.18844 0.19235 0.20664 0.20957 0.20987 0.22177 0.22426 0.23171 0.24152 0.24302 0.25015 0.25458 0.26565 0.27531 0.28250 0.28396 0.28465 0.29195 0.30051 0.30888 0.31359 0.32351 0.32601 0.33207 0.33974 0.34974 0.35785 0.36441 0.37132 0.38212 0.38725 0.39443 0.39844 0.40310 0.40815 0.41081 0.42208 0.42402 0.43124 0.43420 0.45210 0.45474 0.46385 0.47781 0.48456 0.48763 0.49267 0.51651 0.52467 0.53821 0.54645 0.55279 0.57480 0.58404 0.59640 0.60942 0.61710 0.63597 0.64902 0.67151 0.69349 0.69730 0.70105 0.72457 0.73207 0.76686 0.77163 0.78730 0.80633 0.81074 0.82377 0.83270 0.84452 0.85375 0.85654 0.87808 0.89306 0.90644 0.91805 0.92942 0.94276 0.95150 0.96872 0.97551 0.98123 1.00674 1.01395 1.02368 1.03315 1.04371 1.04970 1.05684 1.08211 1.08950 1.09140 1.10874 1.11450 1.12485 1.14785 1.15040 1.15847 1.17174 1.17680 1.19162 1.23151 1.24145 1.25897 1.26251 1.32340 1.36671 1.39756 1.47859 1.51686 1.58076 1.71046 1.72982 1.75142 1.78178 1.79447 22.27751 22.46929 22.50209 22.50605 22.52979 22.55390 22.60053 22.61121 22.61561 22.63951 22.67728 22.69067 22.72041 22.79517 31.52653 31.55309 41.49228 41.52198 41.54645 41.54931 41.58978</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.264596 -0.417517 -0.297452 -0.325908 -0.424340 -0.216445 -0.407914 -0.055548 -0.471968 -0.059502 -0.487034 -0.253695 0.132992 0.145013 0.435870 -0.493124 -0.558820 -0.513271 0.213351 0.161988 -0.522460 0.287973 0.248647 0.227455 0.278356 0.244531 0.224102 0.243545 0.290792 0.341022 0.284249 0.251623 0.222282 0.226155 0.221102 0.383758 0.240757 0.229476 0.234555</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 O 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">-0.264596 -0.076495 -0.297452 -0.325908 -0.040582 -0.216445 -0.117122 0.232426 0.004134 0.218854 -0.018401 -0.010150 0.132992 0.145013 0.435870 -0.208875 -0.307197 0.156268 0.213351 0.161988 0.182328</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.11788926e-01 4.78961579e-01 -2.62374913e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55680810e+02 -6.11746499e+00 1.87152900e+02 -1.74419613e-01 1.12678855e+01 1.25501921e+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">-12.2928 -7.4041 -0.0005 -0.0005 0.0002 7.0023 32.5715 42.8781 48.9155</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">32.4526 42.8045 48.9123 75.0547 95.0365 103.3211 105.7562 138.8713 158.8713 171.4289 177.8256 207.8548 216.3491 221.4785 235.9600 252.2199 268.6076 304.0940 316.6573 341.2515 362.1148 377.6009 389.2914 424.4097 428.9883 462.3609 478.1647 504.7610 524.9244 528.6303 561.5723 608.8002 620.1315 628.9979 654.5236 675.5655 702.3612 741.3698 758.2558 760.3631 800.2011 843.2761 856.9071 868.6918 881.6374 896.0012 905.5422 938.7478 944.1744 978.4213 1009.3529 1024.8458 1059.9110 1069.5357 1080.4064 1115.5488 1117.7125 1118.1285 1142.4328 1152.3703 1163.0610 1168.0770 1175.8455 1181.9705 1197.2849 1215.6073 1232.0062 1252.7712 1273.3598 1287.3790 1297.8414 1304.0769 1311.9676 1319.6374 1330.8998 1347.6237 1353.2696 1368.8659 1410.1027 1436.3437 1440.7345 1445.3556 1453.1660 1459.4413 1463.2233 1475.3301 1477.1874 1480.6618 1498.1628 1509.0312 1547.2811 1592.2472 1638.9330 2954.7400 2969.9857 2986.4334 3005.4867 3019.2647 3031.8120 3034.6439 3039.8731 3061.0412 3097.1780 3107.4327 3109.0001 3129.6013 3155.9899 3161.7137 3501.4443 3516.4041 3561.0857</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.1554 5.1154 4.4414 4.4301 3.9254 2.6702 5.6432 3.9562 2.3382 1.9634 1.3721 1.5842 1.7832 2.7460 3.3695 3.9823 3.9330 4.5766 4.6320 3.9341 3.9206 3.9304 3.6743 3.7987 3.5826 3.0842 3.2906 4.8219 3.6645 1.1122 4.2274 5.0397 5.4762 5.4767 2.9922 4.9111 4.4966 5.7265 3.4460 5.4787 3.4169 3.2449 1.8068 4.2846 1.6126 2.9068 3.1674 2.6683 2.3901 4.7259 4.2627 4.0687 1.6546 3.0252 2.2084 1.5078 1.2561 1.5597 1.5810 1.7501 1.7968 1.6136 2.4355 2.2161 1.5007 1.5212 1.5195 1.6426 1.3939 3.1484 1.4820 1.4746 1.8214 1.4846 1.3295 1.4329 1.8624 1.8584 3.7887 1.1435 1.2653 3.3775 1.0567 1.0894 1.0492 1.0852 1.0949 1.0581 2.0223 3.0729 10.2573 5.6993 7.1198 1.0320 1.0321 1.0842 1.0866 1.0692 1.0641 1.0812 1.1028 1.1045 1.1001 1.1006 1.1036 1.1008 1.0918 1.0909 1.0645 1.0753 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0026 0.0055 0.0063 0.0147 0.0209 0.0168 0.0372 0.0450 0.0348 0.0340 0.0256 0.0403 0.0492 0.0794 0.1105 0.1493 0.1672 0.2494 0.2736 0.2699 0.3029 0.3302 0.3281 0.4031 0.3885 0.3885 0.4433 0.7238 0.5949 0.1831 0.7855 1.1005 1.2408 1.2766 0.7553 1.3206 1.3069 1.8544 1.1673 1.8663 1.2891 1.3596 0.7817 1.9050 0.7385 1.3750 1.5303 1.3854 1.2554 2.6656 2.5587 2.5178 1.0952 2.0389 1.5188 1.1056 0.9246 1.1489 1.2157 1.3693 1.4320 1.2971 1.9840 1.8241 1.2675 1.3244 1.3589 1.5189 1.3316 3.0744 1.4708 1.4775 1.8471 1.5233 1.3875 1.5332 2.0095 2.0517 4.4385 1.3900 1.5475 4.1572 1.3147 1.3671 1.3235 1.3917 1.4077 1.3668 2.6744 4.1229 14.4684 8.5132 11.2678 5.3085 5.3641 5.6975 5.7829 5.7426 5.7627 5.8661 6.0044 6.0974 6.2173 6.2618 6.2852 6.3523 6.4074 6.4254 7.6894 7.8337 7.9716</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.2201 2.2243 2.4597 4.4473 5.2217 4.8549 2.8969 6.2338 4.8302 1.0842 131.6665 10.6705 7.6783 4.9609 10.9568 12.1850 6.6890 3.3083 0.4548 0.9866 6.7352 8.8211 1.8064 3.3436 6.7239 35.8749 14.1298 17.0280 62.5194 134.3233 11.3689 16.7838 31.1806 11.4378 4.2382 6.0814 3.1784 57.8352 11.1923 27.5811 25.7100 11.0858 25.1447 118.1716 54.2042 55.2963 18.2025 8.0189 40.2984 12.5903 97.0315 97.2082 44.3448 36.6836 4.9041 16.6409 0.1372 19.8632 21.3879 7.6691 103.1458 34.7628 248.2033 46.2994 25.8971 13.9516 36.7461 96.1570 35.3254 26.7092 6.9480 59.7855 153.7436 48.6919 8.7089 29.6221 115.0366 35.5896 191.3619 9.8785 2.9371 94.4420 12.5125 12.1053 15.2219 72.5912 15.0874 7.7984 167.8898 78.7959 242.3161 114.7969 54.1811 47.9217 55.4213 24.0400 32.0435 5.4321 32.0227 40.4097 35.7582 39.2129 15.9688 33.3991 31.8036 24.6467 4.8987 5.3233 113.4959 8.7827 7.0852</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 8 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 1 1 1</array>
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