<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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="2.3381" y3="1.0265" z3="0.4148"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.8497"
                        y3="1.9783"
                        z3="0.1137"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6030"
                        y3="3.3468"
                        z3="-0.2962"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9575"
                        y3="-0.6222"
                        z3="-0.4441"/>
                  <atom elementType="N" id="a5" x3="3.6817" y3="1.2687" z3="0.6735"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4821"
                        y3="-0.7557"
                        z3="-0.0741"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2384"
                        y3="0.0347"
                        z3="-0.3049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7263"
                        y3="-0.1136"
                        z3="0.0712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2107"
                        y3="-0.2085"
                        z3="-0.1230"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4314"
                        y3="-0.8052"
                        z3="-0.2339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2926"
                        y3="1.3762"
                        z3="-0.3760"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4787"
                        y3="-2.1608"
                        z3="0.0100"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8066"
                        y3="1.3548"
                        z3="-0.0035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.3151"
                        y3="0.1608"
                        z3="0.2779"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9095"
                        y3="-0.8345"
                        z3="0.2883"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5482"
                        y3="2.1285"
                        z3="-0.2338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7499"
                        y3="-2.1416"
                        z3="-0.7638"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6573"
                        y3="-2.8841"
                        z3="0.2276"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.8710"
                        y3="-2.2220"
                        z3="0.3659"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.7789"
                        y3="0.0730"
                        z3="0.4103"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8722"
                        y3="-1.5697"
                        z3="-0.7994"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5640"
                        y3="2.0012"
                        z3="-0.5990"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.5620"
                        y3="-2.7375"
                        z3="-0.0777"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8657"
                        y3="-0.3303"
                        z3="0.3991"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6814"
                        y3="-2.5294"
                        z3="-0.3393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9587"
                        y3="-2.8609"
                        z3="-0.5280"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.8627"
                        y3="-2.1027"
                        z3="-1.8520"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6210"
                        y3="-3.9681"
                        z3="0.2906"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7838"
                        y3="-2.7850"
                        z3="0.5349"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.2366"
                        y3="-0.2153"
                        z3="-0.5416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.0507"
                        y3="-0.6753"
                        z3="1.1617"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.2194"
                        y3="1.0287"
                        z3="0.7139"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H12N2O3/c1-8-9(2)17-20-15(8)16-12-7-13(18)14(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,18,19,12,15,11,10,14,6,8,7,16,13,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1/rA:32OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;s1;;s4s6;s6;s1s4;s9;s7;s6;s2s8;s5s10;s8;s3s11s13;s10;s12;s15s18;s14;s4;s11;s12;s15;s17;s17;s17;s18;s19;s20;s20;s20;/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-30556.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=000133732.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 17 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 9 13 16 7 9 21 14 7 8 12 11 13 15 10 14 17 16 22 18 23 16 20 19 24 25 26 27 19 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3895 1.353 1.2209 1.2211 1.3715 1.3582 1.0155 1.3361 1.4916 1.4076 1.4076 1.3445 1.4725 1.4024 1.3633 1.4057 1.4725 1.4706 1.0836 1.3999 1.0866 1.4951 1.4724 1.3902 1.0867 1.0947 1.095 1.0947 1.3894 1.0864 1.0857 1.0949 1.0947 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 7 7 9 1 7 7 8 4 4 6 6 6 13 1 1 4 9 9 14 7 7 16 6 6 18 2 2 8 5 5 10 8 8 19 3 3 11 10 10 10 25 25 26 12 12 19 15 15 18 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 9 21 21 14 8 12 12 6 11 11 13 15 15 4 10 10 14 17 17 16 22 22 18 23 23 8 16 16 10 20 20 19 24 24 11 13 13 25 26 27 26 27 27 19 28 28 18 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">108.9136 129.3941 114.1513 116.3853 104.9951 120.7476 122.4249 116.8275 119.2715 120.5095 120.219 119.8581 121.818 118.3239 117.314 110.3371 132.3489 103.4447 128.3315 128.2238 122.6651 123.6788 113.5651 121.5353 121.8046 116.6557 123.4358 118.0108 118.5535 112.3094 119.612 128.0786 119.8887 121.3103 118.8011 122.9389 119.1044 117.9566 111.4712 111.2481 110.3505 107.376 108.0826 108.1713 120.3116 119.7633 119.9249 119.6189 120.196 120.1851 110.6786 110.4453 111.8844 108.2384 107.6161 107.8385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">9 5 5 9 9 21 21 7 7 21 21 1 1 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 15 15 6 6 13 13 1 1 4 4 9 9 17 17 9 9 9 14 14 14 7 7 22 22 6 6 23 23 2 2 8 8 5 5 5 10 10 10 8 8 24 24 12 12 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">5 9 9 7 7 7 7 9 9 9 9 14 14 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">14 4 10 6 11 6 11 1 10 1 10 10 20 4 11 4 11 13 15 13 15 18 23 18 23 16 22 16 22 2 16 2 16 19 24 19 24 14 17 14 17 5 20 5 20 25 26 27 25 26 27 3 13 3 13 19 28 19 28 3 11 3 11 30 31 32 30 31 32 18 29 18 29 15 29 15 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">0.0013 -179.9879 -0.0026 -150.0085 30.0316 26.8142 -153.1457 -0.0138 -179.9951 -176.7774 3.2412 0.0003 179.9791 -179.9095 0.0505 0.1222 -179.9178 -0.0516 179.9707 179.9184 -0.0593 179.9796 0.7731 0.0101 -179.1964 179.9884 3.682 0.0289 -176.2775 -179.9776 -0.022 0.0009 179.9565 0.0484 -179.9859 -179.9296 0.036 0.0026 -179.9567 179.985 0.0256 -0.0018 -179.9783 179.9576 -0.019 -154.4237 -34.6048 85.4684 25.6267 145.4455 -94.4812 179.9259 -0.101 -3.427 176.5461 0.0504 -179.8145 179.2958 -0.5691 0.0276 -179.9465 -179.9304 0.0955 -127.884 112.2666 -7.8701 52.091 -67.7583 172.105 0.0138 179.9335 -179.9527 -0.033 -0.0622 -179.9818 179.8025 -0.1172</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 54412 LenC2= 9060 LenP2D= 29617.</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= 224 RedAO= T EigKep= 1.75D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 26 out of a maximum of 177</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="90">0.00016 0.00128 0.00176 0.00438 0.01106 0.01447 0.01640 0.01683 0.01717 0.01777 0.01823 0.01944 0.02021 0.02063 0.02091 0.02133 0.02158 0.02188 0.02213 0.02232 0.02390 0.02886 0.03304 0.04078 0.04628 0.07199 0.07448 0.07456 0.07555 0.15142 0.15419 0.15973 0.15999 0.16002 0.16003 0.16022 0.16044 0.16066 0.16074 0.16342 0.16625 0.20110 0.22029 0.22704 0.23420 0.23729 0.24234 0.24684 0.24878 0.25003 0.25028 0.25108 0.25406 0.26688 0.28705 0.32183 0.32594 0.33423 0.34204 0.34255 0.34269 0.34278 0.34405 0.34549 0.34974 0.35000 0.35201 0.35232 0.35294 0.35339 0.35555 0.35815 0.36425 0.40268 0.41105 0.42018 0.43993 0.44972 0.45461 0.46316 0.46945 0.47185 0.49327 0.50716 0.52169 0.54575 0.57269 0.65074 0.88916 0.95381</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.58729038D-08.</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">0.00072554 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000083 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">2.81501 2.62782 2.38431 2.40275 2.64970 2.62358 1.92877 2.56534 2.81858 2.70204 2.68527 2.62168 2.83384 2.67443 2.63847 2.72231 2.84622 2.75072 2.06231 2.66751 2.07279 2.92164 2.84128 2.66105 2.06929 2.08351 2.09356 2.09366 2.67079 2.06937 2.06819 2.08812 2.08837 2.08212 1.87731 2.27901 2.03523 1.96887 1.81605 2.07526 2.15097 2.05695 2.01580 2.14326 2.12413 2.11985 2.10284 2.06049 2.10944 1.93385 2.23989 1.81888 2.22736 2.23694 2.14411 2.11102 2.02805 2.11729 2.13166 2.03421 2.12402 2.11028 2.04889 1.97869 2.07275 2.23174 2.10963 2.05154 2.12201 2.13810 2.09110 2.05398 1.93000 1.95800 1.95938 1.86372 1.86475 1.88292 2.09976 2.08649 2.09693 2.07987 2.10323 2.10008 1.93870 1.93840 1.92078 1.88316 1.89106 1.89021 0.00004 -3.13706 0.00044 3.13260 -0.01022 -0.02320 3.11717 -0.02816 3.11832 3.12722 -0.00949 -0.00049 -3.14039 3.12376 -0.01663 -0.01924 3.12355 0.00777 -3.13725 -3.13249 0.00568 3.13751 -0.01113 -0.00547 3.12907 -3.13114 0.00751 0.00915 -3.13538 -3.13568 0.00734 0.00925 -3.13091 -0.00196 3.14069 3.13632 -0.00422 -0.00070 -3.13979 3.13641 -0.00268 0.00075 3.14047 3.13982 -0.00364 -3.06619 -0.98764 1.13623 0.07849 2.15704 -2.00227 -3.13922 0.00660 0.00518 -3.13218 0.00150 3.14156 -3.13342 0.00664 -0.00902 3.12847 3.13116 -0.01454 -2.09944 2.08778 -0.00521 1.04412 -1.05185 3.13835 -0.00215 3.14153 3.13835 -0.00116 0.00239 -3.14129 -3.13766 0.00185</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">0.00007 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00007 0.00001 -0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00006 0.00007 -0.00004 -0.00004 -0.00028 -0.00027 -0.00054 -0.00056 -0.00032 -0.00033 -0.00007 0.00001 -0.00025 -0.00025 -0.00026 -0.00026 0.00019 0.00011 0.00020 0.00011 -0.00010 -0.00023 -0.00011 -0.00024 0.00018 0.00006 0.00019 0.00006 -0.00013 -0.00008 -0.00005 0.00001 -0.00003 0.00000 -0.00011 -0.00008 -0.00011 0.00019 -0.00010 0.00020 0.00011 0.00002 -0.00019 -0.00028 0.00161 0.00159 0.00159 0.00197 0.00196 0.00196 -0.00010 -0.00006 0.00002 0.00006 0.00002 -0.00001 0.00014 0.00012 0.00010 0.00006 0.00004 0.00001 0.00013 0.00013 0.00016 0.00022 0.00022 0.00025 -0.00007 -0.00004 -0.00010 -0.00007 0.00007 0.00005 0.00010 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00010 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00009 -0.00001 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00007 -0.00011 -0.00011 0.00034 0.00038 0.00038 0.00042 0.00008 0.00007 0.00005 0.00004 0.00000 0.00002 0.00038 0.00034 0.00037 0.00033 -0.00009 -0.00003 -0.00009 -0.00003 0.00002 0.00014 0.00001 0.00013 -0.00021 -0.00016 -0.00017 -0.00012 -0.00029 -0.00029 -0.00035 -0.00034 0.00001 0.00001 0.00007 0.00006 0.00010 0.00019 0.00011 0.00019 -0.00006 -0.00009 -0.00015 -0.00018 0.00055 0.00056 0.00052 0.00066 0.00067 0.00063 -0.00015 -0.00023 -0.00020 -0.00028 0.00003 0.00002 -0.00009 -0.00010 0.00037 0.00045 0.00037 0.00045 0.00031 0.00034 0.00031 0.00035 0.00037 0.00034 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00002 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00018 -0.00011 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00007 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00005 0.00001 -0.00006 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00004 0.00001 -0.00014 -0.00003 0.00009 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00003 0.00006 -0.00005 -0.00003 0.00030 0.00035 0.00010 0.00014 -0.00047 -0.00049 -0.00027 -0.00029 -0.00007 0.00003 0.00013 0.00009 0.00011 0.00007 0.00010 0.00007 0.00012 0.00009 -0.00008 -0.00009 -0.00010 -0.00011 -0.00003 -0.00010 0.00002 -0.00006 -0.00042 -0.00037 -0.00040 -0.00034 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00038 0.00001 0.00040 0.00005 -0.00006 -0.00034 -0.00045 0.00216 0.00215 0.00211 0.00263 0.00263 0.00259 -0.00025 -0.00029 -0.00018 -0.00022 0.00004 0.00001 0.00005 0.00002 0.00047 0.00051 0.00041 0.00045 0.00045 0.00048 0.00047 0.00057 0.00060 0.00059 -0.00004 -0.00004 -0.00007 -0.00007 0.00003 0.00003 0.00006 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">2.81519 2.62771 2.38430 2.40276 2.64972 2.62360 1.92877 2.56536 2.81855 2.70205 2.68526 2.62169 2.83381 2.67443 2.63851 2.72224 2.84623 2.75070 2.06231 2.66752 2.07278 2.92166 2.84130 2.66105 2.06929 2.08354 2.09354 2.09364 2.67078 2.06937 2.06819 2.08812 2.08837 2.08212 1.87731 2.27902 2.03524 1.96884 1.81600 2.07525 2.15098 2.05695 2.01579 2.14324 2.12416 2.11984 2.10284 2.06050 2.10948 1.93386 2.23984 1.81891 2.22732 2.23695 2.14409 2.11100 2.02809 2.11729 2.13163 2.03424 2.12401 2.11027 2.04890 1.97871 2.07269 2.23178 2.10963 2.05152 2.12203 2.13812 2.09107 2.05398 1.93004 1.95802 1.95924 1.86369 1.86484 1.88296 2.09976 2.08649 2.09693 2.07987 2.10323 2.10008 1.93870 1.93837 1.92078 1.88315 1.89107 1.89024 0.00010 -3.13711 0.00040 3.13290 -0.00987 -0.02311 3.11731 -0.02862 3.11783 3.12695 -0.00978 -0.00056 -3.14036 3.12389 -0.01654 -0.01913 3.12363 0.00787 -3.13718 -3.13237 0.00576 3.13743 -0.01122 -0.00557 3.12896 -3.13117 0.00741 0.00917 -3.13543 -3.13611 0.00697 0.00886 -3.13125 -0.00198 3.14070 3.13628 -0.00423 -0.00071 -3.13941 3.13642 -0.00229 0.00080 3.14041 3.13949 -0.00410 -3.06403 -0.98548 1.13834 0.08112 2.15967 -1.99969 -3.13946 0.00631 0.00501 -3.13240 0.00154 3.14157 -3.13337 0.00665 -0.00855 3.12898 3.13157 -0.01409 -2.09899 2.08826 -0.00474 1.04469 -1.05125 3.13894 -0.00219 3.14149 3.13828 -0.00123 0.00242 -3.14126 -3.13760 0.00191</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">0.000053 0.000007 0.004344 0.000726</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.560342e-08</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 17 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 9 13 16 7 9 21 14 7 8 12 11 13 15 10 14 17 16 22 18 23 16 20 19 24 25 26 27 19 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4896 1.3906 1.2617 1.2715 1.4022 1.3883 1.0207 1.3575 1.4915 1.4299 1.421 1.3873 1.4996 1.4152 1.3962 1.4406 1.5062 1.4556 1.0913 1.4116 1.0969 1.5461 1.5035 1.4082 1.095 1.1025 1.1079 1.1079 1.4133 1.0951 1.0944 1.105 1.1051 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 7 7 9 1 7 7 8 4 4 6 6 6 13 1 1 4 9 9 14 7 7 16 6 6 18 2 2 8 5 5 10 8 8 19 3 3 11 10 10 10 25 25 26 12 12 19 15 15 18 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 9 21 21 14 8 12 12 6 11 11 13 15 15 4 10 10 14 17 17 16 22 22 18 23 23 8 16 16 10 20 20 19 24 24 11 13 13 25 26 27 26 27 27 19 28 28 18 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">107.5622 130.5779 116.6099 112.808 104.0517 118.9035 123.2417 117.8547 115.4969 122.7995 121.7035 121.4584 120.484 118.0573 120.8618 110.8012 128.3365 104.214 127.6184 128.1674 122.8486 120.9527 116.1985 121.3119 122.1351 116.5519 121.6973 120.9101 117.3926 113.3708 118.76 127.8691 120.873 117.5445 121.5824 122.5041 119.8112 117.6842 110.5808 112.1854 112.2642 106.7832 106.8422 107.8835 120.3075 119.5469 120.1455 119.168 120.5061 120.3258 111.0792 111.0623 110.0526 107.8968 108.3496 108.3012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">9 5 5 9 9 21 21 7 7 21 21 1 1 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 15 15 6 6 13 13 1 1 4 4 9 9 17 17 9 9 9 14 14 14 7 7 22 22 6 6 23 23 2 2 8 8 5 5 5 10 10 10 8 8 24 24 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 9 9 7 7 7 7 9 9 9 9 14 14 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">14 4 10 6 11 6 11 1 10 1 10 10 20 4 11 4 11 13 15 13 15 18 23 18 23 16 22 16 22 2 16 2 16 19 24 19 24 14 17 14 17 5 20 5 20 25 26 27 25 26 27 3 13 3 13 19 28 19 28 3 11 3 11 30 31 32 30 31 32 18 29 18 29 15 29 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.0021 -179.7401 0.025 179.4846 -0.5854 -1.3295 178.6005 -1.6133 178.6666 179.1762 -0.5438 -0.0281 -179.9314 178.978 -0.9528 -1.1026 178.9665 0.4452 -179.7509 -179.4784 0.3254 179.7663 -0.6376 -0.3136 179.2825 -179.4013 0.4304 0.5244 -179.6439 -179.6614 0.4203 0.5302 -179.3881 -0.1123 179.9481 179.6981 -0.2415 -0.0401 -179.8967 179.7028 -0.1538 0.0431 179.9357 179.8986 -0.2088 -175.6798 -56.5874 65.1013 4.4971 123.5895 -114.7219 -179.864 0.3782 0.2969 -179.4609 0.0859 179.998 -179.5317 0.3804 -0.5166 179.248 179.4024 -0.833 -120.2889 119.6209 -0.2983 59.8236 -60.2666 179.8142 -0.123 179.9966 179.8141 -0.0663 0.1368 -179.9825 -179.7747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.3381" y3="1.0265" z3="0.4148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.8497"
                                 y3="1.9783"
                                 z3="0.1137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.6030"
                                 y3="3.3468"
                                 z3="-0.2962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9575"
                                 y3="-0.6222"
                                 z3="-0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="3.6817" y3="1.2687" z3="0.6735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4821"
                                 y3="-0.7557"
                                 z3="-0.0741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.2384"
                                 y3="0.0347"
                                 z3="-0.3049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7263"
                                 y3="-0.1136"
                                 z3="0.0712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2107"
                                 y3="-0.2085"
                                 z3="-0.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.4314"
                                 y3="-0.8052"
                                 z3="-0.2339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2926"
                                 y3="1.3762"
                                 z3="-0.3760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4787"
                                 y3="-2.1608"
                                 z3="0.0100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8066"
                                 y3="1.3548"
                                 z3="-0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.3151"
                                 y3="0.1608"
                                 z3="0.2779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9095"
                                 y3="-0.8345"
                                 z3="0.2883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.5482"
                                 y3="2.1285"
                                 z3="-0.2338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7499"
                                 y3="-2.1416"
                                 z3="-0.7638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6573"
                                 y3="-2.8841"
                                 z3="0.2276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.8710"
                                 y3="-2.2220"
                                 z3="0.3659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.7789"
                                 y3="0.0730"
                                 z3="0.4103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.8722"
                                 y3="-1.5697"
                                 z3="-0.7994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.5640"
                                 y3="2.0012"
                                 z3="-0.5990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.5620"
                                 y3="-2.7375"
                                 z3="-0.0777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.8657"
                                 y3="-0.3303"
                                 z3="0.3991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6814"
                                 y3="-2.5294"
                                 z3="-0.3393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.9587"
                                 y3="-2.8609"
                                 z3="-0.5280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.8627"
                                 y3="-2.1027"
                                 z3="-1.8520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.6210"
                                 y3="-3.9681"
                                 z3="0.2906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7838"
                                 y3="-2.7850"
                                 z3="0.5349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.2366"
                                 y3="-0.2153"
                                 z3="-0.5416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.0507"
                                 y3="-0.6753"
                                 z3="1.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.2194"
                                 y3="1.0287"
                                 z3="0.7139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 N 2 O 3"/>
                        <property dictRef="cml:molmass">
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                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,18,19,12,15,11,10,14,6,8,7,16,13,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1/rA:32OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;s1;;s4s6;s6;s1s4;s9;s7;s6;s2s8;s5s10;s8;s3s11s13;s10;s12;s15s18;s14;s4;s11;s12;s15;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <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>
                     </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="224">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</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">3.6948 -10.7655 -1.5631</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.4887</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.1569 -125.4866 -116.0820</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0039 -5.9341 -0.3731</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0849 -10.2448 -0.8401 8.0039 -5.9341 -0.3731</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.4048 -88.6906 -0.8574 10.4756 -100.5867 -0.5749 -8.9898 11.6064 0.7610 0.2172</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5928.2301 -2096.0485 -224.3752 177.4926 -32.6150 197.2217 -7.4699 7.9866 -5.0021 -1502.6143 -1152.9126 -375.4785 -41.9907 -32.1425 -29.1297</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.4951"
                                 y3="1.30681"
                                 z3="-0.035807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.075971"
                                 y3="1.911015"
                                 z3="0.171818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.72682"
                                 y3="3.482598"
                                 z3="0.184976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.944557"
                                 y3="-0.547065"
                                 z3="-0.064881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.972949"
                                 y3="1.493691"
                                 z3="-0.043871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.49574"
                                 y3="-0.736915"
                                 z3="-0.053047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.282459"
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                                 z3="-0.018099">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.78558"
                                 y3="-0.123394"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.244973"
                                 y3="-0.060872"
                                 z3="-0.060335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.439672"
                                 y3="-0.78309"
                                 z3="-0.083209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.375817"
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                                 z3="0.057224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.438527"
                                 y3="-2.15334"
                                 z3="-0.151336">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.940245"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.464978"
                                 y3="0.228795"
                                 z3="-0.072324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.958953"
                                 y3="-0.914266"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.648835"
                                 y3="2.215246"
                                 z3="0.118601">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.608966"
                                 y3="-2.279351"
                                 z3="-0.115506">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.613649"
                                 y3="-2.935032"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="-3.88282"
                                 y3="-2.317291"
                                 z3="-0.105047">
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                                 y3="0.032551"
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                                 x3="0.903364"
                                 y3="-1.566384"
                                 z3="-0.097191">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="0.520085"
                                 y3="2.134941"
                                 z3="0.076279">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-0.487415"
                                 y3="-2.695614"
                                 z3="-0.218089">
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                                 z3="0.042336">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.675739"
                                 y3="-2.550195"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="3.100286"
                                 y3="-2.776343"
                                 z3="0.733968">
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                              </property>
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                                 x3="3.221133"
                                 y3="-2.725549"
                                 z3="-1.05251">
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                              </property>
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                                 x3="-2.535891"
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                              </property>
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                                 id="a29"
                                 x3="-4.794111"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.275588"
                                 y3="-0.517117"
                                 z3="-0.989929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.288819"
                                 y3="-0.542341"
                                 z3="0.796686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.465351"
                                 y3="1.009292"
                                 z3="-0.075814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O3/c1-8-9(2)17-20-15(8)16-12-7-13(18)14(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,18,19,12,15,11,10,14,6,8,7,16,13,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1/rA:32OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;s1;;s4s6;s6;s1s4;s9;s7;s6;s2s8;s5s10;s8;s3s11s13;s10;s12;s15s18;s14;s4;s11;s12;s15;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.602056 0.000000 4.754724 2.826404 0.000000 2.416998 5.594988 4.841164 0.000000 1.489640 8.062617 6.041149 3.651887 0.000000 4.483739 3.704010 4.232535 2.447699 5.906119 0.000000 3.016659 4.195131 3.656215 1.402162 4.468674 1.491531 0.000000 5.471150 2.414344 3.762131 3.754935 6.949529 1.429860 2.516101 0.000000 1.390582 6.625448 5.328367 1.388339 2.324400 3.801318 2.534974 5.031480 0.000000 2.293937 7.987999 6.705271 2.506320 2.338731 4.935719 3.833024 6.260853 1.396219 0.000000 2.879747 3.723365 2.392610 2.449135 4.349980 2.514805 1.387334 2.912657 3.058831 4.454813 0.000000 5.240172 4.855875 5.653320 2.875184 6.526596 1.420983 2.562712 2.441791 4.237319 5.067450 3.822035 0.000000 5.437527 1.261720 2.441629 4.333382 6.916026 2.555651 2.933520 1.499601 5.380362 6.734605 2.569101 3.834377 0.000000 2.245856 8.708461 6.999414 3.604910 1.357521 6.038470 4.748776 7.259612 2.238856 1.440584 5.009674 6.366489 7.494063 0.000000 6.825581 2.833671 4.934940 4.917525 8.289412 2.469932 3.821905 1.415247 6.262533 7.400131 4.327895 2.811988 2.499640 8.501344 0.000000 4.245150 2.446707 1.271483 3.793378 5.670229 2.961108 2.496855 2.602406 4.513809 5.909624 1.455619 4.381968 1.546065 6.431264 3.891985 0.000000 3.756009 8.757853 7.858814 3.178436 3.791235 5.333013 4.577907 6.749442 2.604837 1.506154 5.503006 5.049192 7.498326 2.650551 7.690746 6.921032 0.000000 6.641707 5.073828 6.488679 4.286681 7.938160 2.469135 3.854006 2.823263 5.646277 6.425123 4.983872 1.411587 4.321974 7.754197 2.433173 5.248161 6.257360 0.000000 7.335991 4.241760 6.194446 5.141876 8.731577 2.863292 4.354190 2.455835 6.530181 7.481519 5.195120 2.450223 3.807182 8.727506 1.408167 5.058122 7.491889 1.413320 0.000000 3.687993 10.209188 8.425906 5.044490 2.463251 7.491030 6.239184 8.743131 3.711886 2.644832 6.503558 7.710728 8.997186 1.503541 9.959930 7.914131 3.294297 9.068987 10.115159 0.000000 3.285214 6.079346 5.699974 1.020662 4.334657 2.538831 2.071197 3.962668 2.016888 2.654543 3.337202 2.414933 4.838344 3.988531 4.906592 4.567386 2.798024 3.774763 4.844737 5.299218 0.000000 2.144539 4.602500 2.622323 2.719055 3.513959 3.511102 2.161740 4.003931 2.795621 4.130899 1.091327 4.719886 3.545022 4.383795 5.419155 2.170819 5.391099 5.965627 6.264249 5.830199 3.725158 0.000000 4.994799 5.852417 6.314181 2.586557 6.121721 2.209175 2.840001 3.457083 3.799038 4.370120 4.218140 1.096873 4.755286 5.753226 3.907334 5.057549 4.118754 2.140080 3.418287 6.998040 1.795562 4.943275 0.000000 7.609359 2.458979 5.025573 5.868740 9.092794 3.443873 4.668700 2.152973 7.174689 8.370859 4.929080 3.906431 2.650513 9.407568 1.095021 4.186294 8.737372 3.439042 2.190238 10.885952 5.942943 6.000583 5.002159 0.000000 4.430789 9.825691 8.800156 4.234910 4.104506 6.432351 5.636289 7.846318 3.479290 2.156757 6.483182 6.127964 8.564978 2.787057 8.788382 7.920747 1.102545 7.300626 8.561903 2.882689 3.898832 6.263865 5.167924 9.836527 0.000000 4.198921 8.589878 7.923174 3.202344 4.427162 5.089412 4.522709 6.496224 2.955717 2.180829 5.561619 4.666125 7.350819 3.397549 7.338708 6.917282 1.107863 5.788160 7.048294 4.088468 2.642214 5.586654 3.712752 8.396197 1.774364 0.000000 4.221461 8.731806 8.034594 3.302121 4.402791 5.215599 4.636683 6.632327 3.006295 2.181846 5.668053 4.780373 7.486071 3.352024 7.477772 7.035592 1.107919 5.903925 7.178475 4.002231 2.761947 5.673992 3.801379 8.539930 1.775087 1.791281 0.000000 7.333648 6.146887 7.563397 4.923658 8.535848 3.454127 4.732168 3.918281 6.213310 6.800279 5.951224 2.171703 5.417018 8.193687 3.428930 6.313563 6.389379 1.095062 2.179704 9.412430 4.230336 6.883880 2.442088 4.353723 7.363599 5.856481 5.955720 0.000000 8.428073 4.896101 7.108909 6.211384 9.817112 3.957732 5.448582 3.448383 7.599015 8.507434 6.262958 3.442847 4.677626 9.780990 2.178396 6.029437 8.427703 2.181120 1.094441 11.148691 5.856841 7.339241 4.313724 2.537248 9.477476 7.942247 8.071254 2.515861 0.000000 4.304549 10.695805 9.023117 5.410776 3.200081 7.830683 6.661162 9.125035 4.161510 2.989198 7.032442 7.930197 9.469826 2.162566 10.288826 8.455243 3.313753 9.248074 10.354559 1.104984 5.546056 6.426198 7.147013 11.244959 2.752401 4.261275 3.769720 9.512538 11.361189 0.000000 4.301710 10.669503 8.990261 5.413267 3.196125 7.833215 6.655637 9.117781 4.161609 2.991625 7.013181 7.950216 9.449377 2.162458 10.286356 8.430329 3.321282 9.269605 10.364643 1.105120 5.554350 6.400400 7.182179 11.236364 2.711271 3.893769 4.194833 9.544805 11.373087 1.786842 0.000000 3.981584 10.582717 8.561362 5.735985 2.539238 8.150382 6.805114 9.320442 4.353973 3.516735 6.860907 8.513473 9.414100 2.147249 10.600485 8.205617 4.356109 9.899294 10.869758 1.101811 6.129458 6.052801 7.879563 11.473385 3.984131 5.129370 5.042611 10.314758 11.926500 1.789285 1.788850 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6306690 0.1923443 0.1476905</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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 54412 LenC2= 8998 LenP2D= 29293.</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= 224 RedAO= T EigKep= 1.74D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32.</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">-912.346853405588</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.333995429277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012857976311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.608905191097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.725090238180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.510665612834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.901760421737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.589834171038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079168558204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.652097241535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062263070497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.725786100167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073688858632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.727633489486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001847389319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729202394853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001568905367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729514936221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312541368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729702506089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187569868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729772038829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069532740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729782434125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010395296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729944929235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162495111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729942068529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002860707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729945550329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003481800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729945584927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729945646090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729945662232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729945662629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729945662733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.729945662728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-912.729945663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.101225652984e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.011265228102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.747312812001e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</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=  25200 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">1.45364120e+00 -4.23547397e+00 -6.14983726e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 7 7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035213896 0.024396147 0.006577061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060103851 0.026005905 0.007254090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394981 0.070066463 -0.005901793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008769838 -0.036803585 -0.007917568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033091028 0.028396387 0.015801391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013179624 -0.010620178 -0.002926038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021521051 -0.007067389 0.003862814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005494227 0.009041512 -0.000878608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015115968 -0.003106251 -0.008044997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004637141 -0.015952617 -0.003400430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015535530 0.043354903 -0.003003282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008230677 -0.004731685 -0.000908090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025257102 -0.023326787 -0.002023468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018164123 0.006122751 0.003842308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004431211 0.000289119 0.000585984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030344723 -0.053925874 0.001857566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001762807 -0.007597607 -0.004155564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008035341 -0.010233020 -0.001152981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013495357 -0.005825972 0.002385801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012290587 -0.000748264 0.000458928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005920547 -0.007630108 0.000499984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006068109 0.000427162 0.001482910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007227711 -0.002232228 0.000355108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001221271 0.008470883 -0.000118054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004395620 -0.002517691 0.001161477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004273418 -0.007054094 0.000366953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002056132 -0.003851106 -0.008247466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000991625 -0.005889844 0.000153236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005182541 -0.003326740 0.001055663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004080392 -0.002928409 -0.004992679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003963566 -0.005412972 0.004113228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733675 0.004211191 0.001856518</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070066463</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016219633</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">-912.759795574236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759949470208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153895972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759947952144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001518064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759949815973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001863829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759922594398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027221575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759921784894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000809503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759922869831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001084937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759922887475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759922997918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759923003865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759923004197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759923004225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759923004243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-912.759923004</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.084910095736e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.951338286280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.718318813196e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</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=  25200 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="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-18.857665 -18.771464 -18.749792 -14.090281 -14.057748 -10.027376 -9.999079 -9.998664 -9.983163 -9.965758 -9.962599 -9.950938 -9.946465 -9.946058 -9.942623 -9.939427 -9.936392 -9.933796 -9.920009 -9.914391 -1.050706 -0.968412 -0.933688 -0.926003 -0.824459 -0.818736 -0.772995 -0.744832 -0.720321 -0.701017 -0.679933 -0.669160 -0.645544 -0.601169 -0.587137 -0.585755 -0.553194 -0.526131 -0.514595 -0.493915 -0.477683 -0.461768 -0.443939 -0.441239 -0.433620 -0.424904 -0.414946 -0.408108 -0.396369 -0.395283 -0.394449 -0.392017 -0.372124 -0.371193 -0.364277 -0.362763 -0.361159 -0.351112 -0.344357 -0.337508 -0.327669 -0.318870 -0.284872 -0.270039 -0.265752 -0.260931 -0.239160 -0.228568 -0.204508 -0.192327 -0.146284 -0.091695 -0.061887 -0.054478 -0.018185 -0.016914 0.007937 0.010902 0.034781 0.061290 0.077807 0.088572 0.089207 0.099500 0.108667 0.114083 0.115888 0.128370 0.133643 0.145579 0.147347 0.149166 0.157698 0.160648 0.168867 0.169198 0.175790 0.188869 0.194754 0.209215 0.210454 0.220948 0.226294 0.232691 0.235011 0.240055 0.249970 0.257487 0.262659 0.267999 0.277228 0.278616 0.290992 0.298104 0.300514 0.310944 0.313927 0.319456 0.320683 0.325360 0.328113 0.339673 0.344051 0.346273 0.352008 0.369516 0.372680 0.376470 0.384945 0.389598 0.393903 0.396225 0.404873 0.416442 0.418559 0.425804 0.447684 0.458879 0.466123 0.472593 0.479212 0.484064 0.488110 0.507250 0.511850 0.536516 0.540967 0.548300 0.554109 0.572357 0.584330 0.596021 0.597758 0.604083 0.607104 0.617856 0.656766 0.679779 0.683695 0.705228 0.725206 0.729095 0.739835 0.746514 0.804163 0.832758 0.834368 0.841550 0.845669 0.860279 0.876464 0.891453 0.902859 0.919516 0.930652 0.946473 0.950713 0.988799 0.997796 1.005195 1.010547 1.028391 1.064426 1.075040 1.080554 1.092824 1.101203 1.112219 1.137087 1.149342 1.163438 1.175515 1.223241 1.225540 1.269600 1.272307 1.341364 1.378299 1.430312 1.449112 1.495039 1.674688 1.716179 1.757305 22.235957 22.332108 22.453202 22.516225 22.544557 22.548877 22.577835 22.589557 22.604702 22.615507 22.661571 22.675430 22.715892 22.726042 22.759382 31.469839 31.474582 41.490655 41.533445 41.561764</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">29.115968 29.116620 29.117050 22.044728 22.047989 15.955033 15.955891 15.954158 15.954800 15.953362 15.953629 15.954145 15.955324 15.952211 15.953853 15.955392 15.953821 15.956474 15.955855 15.952011 2.384813 2.579644 2.690711 1.974905 1.744674 1.918819 1.652712 1.688445 1.669005 1.676060 1.542448 1.639849 1.701804 1.602201 1.578346 1.598432 1.721980 1.523329 1.601998 1.546126 1.475250 1.580375 1.223985 1.498685 1.430874 1.461762 1.346230 1.056264 1.416218 1.069081 1.618880 1.187155 1.236979 1.864600 1.510480 1.446776 1.941870 1.226828 1.939504 1.759731 1.919987 1.781057 1.335229 2.070249 1.762901 1.325658 1.446041 2.469422 1.674645 2.374176 1.944776 1.530168 1.910339 1.762342 2.527153 1.853039 1.748383 1.849582 1.834458 1.589753 1.424615 1.219571 1.462173 1.529752 1.439157 2.069043 1.056463 1.418338 1.585829 1.334510 1.395565 1.169070 1.614215 1.555427 1.716435 1.343027 2.045167 1.220767 1.537718 1.454182 1.132034 1.690392 1.294753 1.245565 1.553525 1.624171 1.599393 1.328489 1.580343 1.317885 1.941842 1.426357 2.037018 2.253607 1.350448 2.063682 1.604111 2.045987 1.851660 1.442152 2.057232 1.882993 1.394452 1.589393 1.569080 1.812727 1.450974 2.256970 1.508588 2.328386 1.506244 2.204759 2.399994 1.698514 1.997456 2.096790 2.336656 2.661938 1.567169 2.633070 1.536190 2.594632 2.632045 2.545467 2.954953 2.367857 2.574710 1.696610 2.359532 1.933755 1.863616 2.788125 2.430074 2.559137 2.150189 2.210148 2.314668 2.687856 2.590790 2.570980 2.603387 2.114990 2.238610 2.603271 2.449886 2.539213 2.611758 2.639202 2.431776 2.826166 2.751636 2.759630 2.793115 2.885202 2.746240 2.828241 2.877049 2.865994 2.818194 2.612792 2.688833 2.788652 2.686514 2.562246 2.851344 2.867328 2.892299 2.873439 2.742983 2.944646 2.835616 2.976301 2.901670 2.964762 2.666845 2.709871 2.860035 3.938684 3.510566 3.407145 3.247350 5.151337 5.218190 5.287349 57.415887 57.411231 57.410661 57.411482 57.405061 57.406515 57.408346 57.394876 57.395097 57.388273 57.396059 57.402316 57.392710 57.391155 57.380851 80.065414 80.069811 105.841890 105.843562 105.841956</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.084910095736D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7614.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 03:58:17 2017</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.204116 -0.119463 -0.138121 -0.429464 -0.036430 0.291399 0.425394 0.302958 0.253036 -0.015382 -0.495954 -0.388290 -0.219741 0.144595 -0.375032 -0.019415 -0.790443 -0.252220 -0.233153 -0.775947 0.324963 0.299997 0.207904 0.295025 0.251900 0.212970 0.253456 0.241654 0.250271 0.233014 0.240620 0.264015</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="65">-10.02738 -9.99908 -9.99866 -9.98316 -9.96576 -9.96260 -9.95094 -9.94647 -9.94606 -9.94262 -9.93943 -9.93639 -9.93380 -9.92001 -9.91439 -1.05071 -0.96841 -0.93369 -0.92600 -0.82446 -0.81874 -0.77299 -0.74483 -0.72032 -0.70102 -0.67993 -0.66916 -0.64554 -0.60117 -0.58714 -0.58575 -0.55319 -0.52613 -0.51460 -0.49391 -0.47768 -0.46177 -0.44394 -0.44124 -0.43362 -0.42490 -0.41495 -0.40811 -0.39637 -0.39528 -0.39445 -0.39202 -0.37212 -0.37119 -0.36428 -0.36276 -0.36116 -0.35111 -0.34436 -0.33751 -0.32767 -0.31887 -0.28487 -0.27004 -0.26575 -0.26093 -0.23916 -0.22857 -0.20451 -0.19233</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.14628 -0.09169 -0.06189 -0.05448 -0.01819 -0.01691 0.00794 0.01090 0.03478 0.06129 0.07781 0.08857 0.08921 0.09950 0.10867 0.11408 0.11589 0.12837 0.13364 0.14558 0.14735 0.14917 0.15770 0.16065 0.16887 0.16920 0.17579 0.18887 0.19475 0.20922 0.21045 0.22095 0.22629 0.23269 0.23501 0.24006 0.24997 0.25749 0.26266 0.26800 0.27723 0.27862 0.29099 0.29810 0.30051 0.31094 0.31393 0.31946 0.32068 0.32536 0.32811 0.33967 0.34405 0.34627 0.35201 0.36952 0.37268 0.37647 0.38495 0.38960 0.39390 0.39622 0.40487 0.41644 0.41856 0.42580 0.44768 0.45888 0.46612 0.47259 0.47921 0.48406 0.48811 0.50725 0.51185 0.53652 0.54097 0.54830 0.55411 0.57236 0.58433 0.59602 0.59776 0.60408 0.60710 0.61786 0.65677 0.67978 0.68370 0.70523 0.72521 0.72909 0.73983 0.74651 0.80416 0.83276 0.83437 0.84155 0.84567 0.86028 0.87646 0.89145 0.90286 0.91952 0.93065 0.94647 0.95071 0.98880 0.99780 1.00520 1.01055 1.02839 1.06443 1.07504 1.08055 1.09282 1.10120 1.11222 1.13709 1.14934 1.16344 1.17551 1.22324 1.22554 1.26960 1.27231 1.34136 1.37830 1.43031 1.44911 1.49504 1.67469 1.71618 1.75731 22.23596 22.33211 22.45320 22.51622 22.54456 22.54888 22.57783 22.58956 22.60470 22.61551 22.66157 22.67543 22.71589 22.72604 22.75938 31.46984 31.47458 41.49066 41.53345 41.56176</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="224">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="224">-18.85766 -18.77146 -18.74979 -14.09028 -14.05775 -10.02738 -9.99908 -9.99866 -9.98316 -9.96576 -9.96260 -9.95094 -9.94647 -9.94606 -9.94262 -9.93943 -9.93639 -9.93380 -9.92001 -9.91439 -1.05071 -0.96841 -0.93369 -0.92600 -0.82446 -0.81874 -0.77299 -0.74483 -0.72032 -0.70102 -0.67993 -0.66916 -0.64554 -0.60117 -0.58714 -0.58575 -0.55319 -0.52613 -0.51460 -0.49391 -0.47768 -0.46177 -0.44394 -0.44124 -0.43362 -0.42490 -0.41495 -0.40811 -0.39637 -0.39528 -0.39445 -0.39202 -0.37212 -0.37119 -0.36428 -0.36276 -0.36116 -0.35111 -0.34436 -0.33751 -0.32767 -0.31887 -0.28487 -0.27004 -0.26575 -0.26093 -0.23916 -0.22857 -0.20451 -0.19233 -0.14628 -0.09169 -0.06189 -0.05448 -0.01819 -0.01691 0.00794 0.01090 0.03478 0.06129 0.07781 0.08857 0.08921 0.09950 0.10867 0.11408 0.11589 0.12837 0.13364 0.14558 0.14735 0.14917 0.15770 0.16065 0.16887 0.16920 0.17579 0.18887 0.19475 0.20922 0.21045 0.22095 0.22629 0.23269 0.23501 0.24006 0.24997 0.25749 0.26266 0.26800 0.27723 0.27862 0.29099 0.29810 0.30051 0.31094 0.31393 0.31946 0.32068 0.32536 0.32811 0.33967 0.34405 0.34627 0.35201 0.36952 0.37268 0.37647 0.38495 0.38960 0.39390 0.39622 0.40487 0.41644 0.41856 0.42580 0.44768 0.45888 0.46612 0.47259 0.47921 0.48406 0.48811 0.50725 0.51185 0.53652 0.54097 0.54830 0.55411 0.57236 0.58433 0.59602 0.59776 0.60408 0.60710 0.61786 0.65677 0.67978 0.68370 0.70523 0.72521 0.72909 0.73983 0.74651 0.80416 0.83276 0.83437 0.84155 0.84567 0.86028 0.87646 0.89145 0.90286 0.91952 0.93065 0.94647 0.95071 0.98880 0.99780 1.00520 1.01055 1.02839 1.06443 1.07504 1.08055 1.09282 1.10120 1.11222 1.13709 1.14934 1.16344 1.17551 1.22324 1.22554 1.26960 1.27231 1.34136 1.37830 1.43031 1.44911 1.49504 1.67469 1.71618 1.75731 22.23596 22.33211 22.45320 22.51622 22.54456 22.54888 22.57783 22.58956 22.60470 22.61551 22.66157 22.67543 22.71589 22.72604 22.75938 31.46984 31.47458 41.49066 41.53345 41.56176</array>
                        <matrix cols="224"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">13  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">14  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">15  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">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>
                           <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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">1.13262 0.85895 0.97653 0.91671 1.01566 1.07980 1.25071 0.29937 0.26710 0.45456 1.13258 0.85907 0.98352 0.86446 1.11913 1.30638 0.92477 0.24835 0.36925 0.33059 1.13258 0.85908 0.98295 0.86778 1.35830 1.05177 0.93525 0.43317 0.21266 0.33915 1.15904 0.83121 0.81607 0.74657 0.96267 1.00225 1.17728 0.09499 0.20375 0.46549 1.16047 0.82948 0.95040 0.85326 0.64409 1.08993 0.95419 0.02759 0.22964 0.30719 1.17433 0.81375 0.74895 0.51699 0.90835 0.91683 0.78044 -0.18093 -0.15864 0.21068 1.17440 0.81390 0.76549 0.33260 0.82302 0.94454 0.79371 -0.13521 -0.12916 0.20757 1.17434 0.81376 0.75108 0.49276 0.91903 0.90950 0.78295 -0.25421 -0.09756 0.22905 1.17434 0.81407 0.77370 0.26737 0.88998 0.78907 0.86793 -0.01217 -0.01129 0.17693 1.17422 0.81406 0.73715 0.42842 0.87063 0.89983 0.86821 -0.02749 -0.04056 0.26650 1.17428 0.81399 0.74497 0.59030 0.94757 0.90632 0.79677 0.15466 0.11110 0.24640 1.17434 0.81401 0.74878 0.54802 0.92919 0.91567 0.77844 0.15548 0.01255 0.26193 1.17461 0.81365 0.78857 0.42830 0.88154 0.91518 0.67321 0.14863 0.20917 0.17467 1.17443 0.81396 0.77657 0.34342 0.92756 0.85782 0.77851 -0.08260 0.01921 0.22759 1.17440 0.81397 0.75719 0.57434 0.95588 0.93068 0.71938 0.15522 0.08753 0.20642 1.17455 0.81381 0.78412 0.37926 0.92144 0.86133 0.71239 0.07144 0.04876 0.18601 1.17417 0.81434 0.71966 0.73365 0.94115 0.86675 0.92835 0.26935 0.15590 0.20800 1.17443 0.81408 0.75686 0.54351 0.91388 0.94638 0.73848 -0.00902 0.15554 0.23020 1.17441 0.81413 0.75619 0.53698 0.93377 0.92680 0.74590 0.08750 0.02246 0.23512 1.17416 0.81436 0.72451 0.71257 0.85916 0.95148 0.93291 0.14634 0.25414 0.19642 0.49538 0.17025 0.50304 0.16872 0.52181 0.28746 0.50842 0.19622 0.50850 0.23376 0.50743 0.25825 0.50716 0.25218 0.51493 0.24708 0.51420 0.23922 0.50619 0.25592 0.50614 0.25581 0.50522 0.23324</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.252006 -0.138113 -0.172691 -0.459322 -0.046257 0.269247 0.409138 0.279296 0.270069 0.009027 -0.486358 -0.338410 -0.207524 0.163530 -0.374998 0.046884 -0.811322 -0.264347 -0.233263 -0.766048 0.334364 0.328245 0.190732 0.295360 0.257732 0.234321 0.240653 0.237985 0.246583 0.237896 0.238054 0.261545</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">1.69335797e+00 -4.58424182e+00 -2.31621760e-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">4.3041 -11.6520 -0.5887</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.4354</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.2636 -127.1414 -117.6829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3546 0.8491 -0.2222</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4323 -10.4454 -0.9869 7.3546 0.8491 -0.2222</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">87.4376 -116.1465 10.0176 10.8628 -122.7409 -4.1776 -7.3694 10.0722 -4.9318 3.1363</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6186.4741 -2277.4055 -141.0338 150.5473 50.2742 181.9506 -55.0040 37.8115 -52.3766 -1605.4112 -1207.7081 -387.5013 -21.9020 32.0137 -33.2184</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">-912.759923</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.289E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.413E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.4996688,-7.765913,-0.7337558,5.4679499,0.6312988,-0.1652208</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.693358 -4.5842418 -0.2316218</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.4951001"
                        y3="1.30681016"
                        z3="-0.03580685">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000058566 -0.000044469 -0.000009148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012180 -0.000005328 0.000000739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006634 0.000006029 0.000010929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006725 0.000002859 -0.000015034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000063042 0.000012726 0.000003671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010411 0.000006176 0.000002971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017581 -0.000009720 0.000018665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010290 0.000008903 0.000004438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005520 0.000033926 0.000005907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027311 0.000022918 0.000023475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000092 0.000018141 -0.000002179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000266 -0.000007928 -0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001451 -0.000005145 -0.000000301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000030248 -0.000032873 -0.000011052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001585 -0.000005903 0.000004347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006403 -0.000020420 0.000009052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014040 -0.000010059 -0.000008889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004875 0.000002527 -0.000001347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005031 0.000002055 -0.000003828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010204 0.000010577 0.000004952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000652 -0.000000631 -0.000008366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000101 -0.000005722 0.000004395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001934 0.000007370 -0.000005900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000508 -0.000000837 0.000000441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009183 -0.000004471 -0.000000131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006318 0.000001281 -0.000010727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002452 0.000016152 -0.000001240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000220 0.000000791 -0.000006113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001617 -0.000000783 -0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000081 0.000004968 -0.000002145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004751 -0.000003553 -0.000005102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001807 0.000000444 0.000001963</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.07597124"
                        y3="1.91101471"
                        z3="0.1718183"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.72681958"
                        y3="3.48259835"
                        z3="0.18497594"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.94455741"
                        y3="-0.54706478"
                        z3="-0.06488117"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.97294898"
                        y3="1.49369074"
                        z3="-0.04387143"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.49573958"
                        y3="-0.73691539"
                        z3="-0.05304698"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2824591"
                        y3="0.12991367"
                        z3="-0.01809934"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.78558027"
                        y3="-0.1233939"
                        z3="0.01330136"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.24497268"
                        y3="-0.06087167"
                        z3="-0.06033485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4396717"
                        y3="-0.78309037"
                        z3="-0.08320882"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.37581696"
                        y3="1.51205223"
                        z3="0.05722438"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.43852669"
                        y3="-2.15334026"
                        z3="-0.15133559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94024472"
                        y3="1.36528274"
                        z3="0.10670643"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46497815"
                        y3="0.22879476"
                        z3="-0.07232365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.95895339"
                        y3="-0.91426639"
                        z3="-0.01198313"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.64883543"
                        y3="2.21524645"
                        z3="0.11860146"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.60896598"
                        y3="-2.27935128"
                        z3="-0.11550621"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.61364898"
                        y3="-2.93503204"
                        z3="-0.17628411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.88282008"
                        y3="-2.31729057"
                        z3="-0.10504653"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.95559163"
                        y3="0.032551"
                        z3="-0.08634849"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.903364"
                        y3="-1.56638352"
                        z3="-0.09719071"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52008511"
                        y3="2.13494124"
                        z3="0.07627859"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.48741485"
                        y3="-2.69561354"
                        z3="-0.21808879"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.92121967"
                        y3="-0.39449377"
                        z3="0.04233632"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.67573935"
                        y3="-2.55019498"
                        z3="-0.05036105"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.10028649"
                        y3="-2.77634271"
                        z3="0.73396783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22113264"
                        y3="-2.72554933"
                        z3="-1.05251003"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.53589081"
                        y3="-4.02464988"
                        z3="-0.25274747"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.79411112"
                        y3="-2.92308585"
                        z3="-0.12407797"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.27558784"
                        y3="-0.51711657"
                        z3="-0.98992922"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.28881942"
                        y3="-0.54234104"
                        z3="0.79668571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.46535099"
                        y3="1.00929176"
                        z3="-0.07581392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2O3/c1-8-9(2)17-20-15(8)16-12-7-13(18)14(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,18,19,12,15,11,10,14,6,8,7,16,13,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1/rA:32OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;s1;;s4s6;s6;s1s4;s9;s7;s6;s2s8;s5s10;s8;s3s11s13;s10;s12;s15s18;s14;s4;s11;s12;s15;s17;s17;s17;s18;s19;s20;s20;s20;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.4951"
                        y3="1.30681"
                        z3="-0.03581"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.07597"
                        y3="1.91102"
                        z3="0.17182"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.72682"
                        y3="3.4826"
                        z3="0.18498"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.94456"
                        y3="-0.54707"
                        z3="-0.06488"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.97295"
                        y3="1.49369"
                        z3="-0.04387"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.49574"
                        y3="-0.73692"
                        z3="-0.05305"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.28246"
                        y3="0.12991"
                        z3="-0.0181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.78558"
                        y3="-0.12339"
                        z3="0.0133"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.24497"
                        y3="-0.06087"
                        z3="-0.06034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.43967"
                        y3="-0.78309"
                        z3="-0.08321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.37582"
                        y3="1.51205"
                        z3="0.05722"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.43853"
                        y3="-2.15334"
                        z3="-0.15134"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94025"
                        y3="1.36528"
                        z3="0.10671"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46498"
                        y3="0.2288"
                        z3="-0.07232"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.95895"
                        y3="-0.91427"
                        z3="-0.01198"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.64884"
                        y3="2.21525"
                        z3="0.1186"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.60897"
                        y3="-2.27935"
                        z3="-0.11551"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.61365"
                        y3="-2.93503"
                        z3="-0.17628"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.88282"
                        y3="-2.31729"
                        z3="-0.10505"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.95559"
                        y3="0.03255"
                        z3="-0.08635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.90336"
                        y3="-1.56638"
                        z3="-0.09719"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52009"
                        y3="2.13494"
                        z3="0.07628"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.48742"
                        y3="-2.69561"
                        z3="-0.21809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.92122"
                        y3="-0.39449"
                        z3="0.04234"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.67574"
                        y3="-2.5502"
                        z3="-0.05036"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.10029"
                        y3="-2.77634"
                        z3="0.73397"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22113"
                        y3="-2.72555"
                        z3="-1.05251"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.53589"
                        y3="-4.02465"
                        z3="-0.25275"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.79411"
                        y3="-2.92309"
                        z3="-0.12408"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.27559"
                        y3="-0.51712"
                        z3="-0.98993"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.28882"
                        y3="-0.54234"
                        z3="0.79669"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.46535"
                        y3="1.00929"
                        z3="-0.07581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H12N2O3/c1-8-9(2)17-20-15(8)16-12-7-13(18)14(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,18,19,12,15,11,10,14,6,8,7,16,13,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1/rA:32OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;s1;;s4s6;s6;s1s4;s9;s7;s6;s2s8;s5s10;s8;s3s11s13;s10;s12;s15s18;s14;s4;s11;s12;s15;s17;s17;s17;s18;s19;s20;s20;s20;/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-1034.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=000133732-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000069 0.000020 0.139241 0.030173</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">-5.461081e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1411.7685659119</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.4951"
                                 y3="1.30681"
                                 z3="-0.035807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.075971"
                                 y3="1.911015"
                                 z3="0.171818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.72682"
                                 y3="3.482598"
                                 z3="0.184976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.944557"
                                 y3="-0.547065"
                                 z3="-0.064881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.972949"
                                 y3="1.493691"
                                 z3="-0.043871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.49574"
                                 y3="-0.736915"
                                 z3="-0.053047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.282459"
                                 y3="0.129914"
                                 z3="-0.018099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.78558"
                                 y3="-0.123394"
                                 z3="0.013301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.244973"
                                 y3="-0.060872"
                                 z3="-0.060335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.439672"
                                 y3="-0.78309"
                                 z3="-0.083209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.375817"
                                 y3="1.512052"
                                 z3="0.057224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.438527"
                                 y3="-2.15334"
                                 z3="-0.151336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.940245"
                                 y3="1.365283"
                                 z3="0.106706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.464978"
                                 y3="0.228795"
                                 z3="-0.072324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.958953"
                                 y3="-0.914266"
                                 z3="-0.011983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.648835"
                                 y3="2.215246"
                                 z3="0.118601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.608966"
                                 y3="-2.279351"
                                 z3="-0.115506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.613649"
                                 y3="-2.935032"
                                 z3="-0.176284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.88282"
                                 y3="-2.317291"
                                 z3="-0.105047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.955592"
                                 y3="0.032551"
                                 z3="-0.086348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.903364"
                                 y3="-1.566384"
                                 z3="-0.097191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.520085"
                                 y3="2.134941"
                                 z3="0.076279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.487415"
                                 y3="-2.695614"
                                 z3="-0.218089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.92122"
                                 y3="-0.394494"
                                 z3="0.042336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.675739"
                                 y3="-2.550195"
                                 z3="-0.050361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.100286"
                                 y3="-2.776343"
                                 z3="0.733968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.221133"
                                 y3="-2.725549"
                                 z3="-1.05251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.535891"
                                 y3="-4.02465"
                                 z3="-0.252747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.794111"
                                 y3="-2.923086"
                                 z3="-0.124078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.275588"
                                 y3="-0.517117"
                                 z3="-0.989929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.288819"
                                 y3="-0.542341"
                                 z3="0.796686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.465351"
                                 y3="1.009292"
                                 z3="-0.075814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O3/c1-8-9(2)17-20-15(8)16-12-7-13(18)14(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,18,19,12,15,11,10,14,6,8,7,16,13,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1/rA:32OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;s1;;s4s6;s6;s1s4;s9;s7;s6;s2s8;s5s10;s8;s3s11s13;s10;s12;s15s18;s14;s4;s11;s12;s15;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.602056 0.000000 4.754725 2.826403 0.000000 2.416998 5.594987 4.841164 0.000000 1.489640 8.062617 6.041150 3.651888 0.000000 4.483739 3.704010 4.232534 2.447699 5.906119 0.000000 3.016659 4.195131 3.656215 1.402162 4.468674 1.491531 0.000000 5.471149 2.414344 3.762130 3.754934 6.949529 1.429859 2.516101 0.000000 1.390582 6.625448 5.328367 1.388339 2.324401 3.801318 2.534974 5.031480 0.000000 2.293937 7.987999 6.705271 2.506321 2.338731 4.935720 3.833024 6.260853 1.396219 0.000000 2.879747 3.723364 2.392610 2.449135 4.349980 2.514804 1.387334 2.912657 3.058832 4.454813 0.000000 5.240172 4.855875 5.653319 2.875184 6.526596 1.420983 2.562712 2.441790 4.237319 5.067450 3.822035 0.000000 5.437527 1.261720 2.441628 4.333382 6.916026 2.555651 2.933520 1.499602 5.380363 6.734606 2.569101 3.834377 0.000000 2.245856 8.708460 6.999414 3.604910 1.357521 6.038471 4.748776 7.259612 2.238855 1.440584 5.009673 6.366489 7.494063 0.000000 6.825580 2.833671 4.934939 4.917524 8.289412 2.469931 3.821905 1.415246 6.262533 7.400131 4.327895 2.811987 2.499639 8.501344 0.000000 4.245150 2.446708 1.271483 3.793377 5.670229 2.961107 2.496854 2.602405 4.513809 5.909623 1.455618 4.381967 1.546065 6.431263 3.891984 0.000000 3.756009 8.757852 7.858814 3.178436 3.791235 5.333014 4.577907 6.749441 2.604836 1.506154 5.503005 5.049193 7.498326 2.650550 7.690746 6.921032 0.000000 6.641707 5.073828 6.488679 4.286680 7.938161 2.469135 3.854006 2.823262 5.646277 6.425124 4.983871 1.411587 4.321974 7.754197 2.433173 5.248160 6.257360 0.000000 7.335991 4.241761 6.194446 5.141875 8.731577 2.863292 4.354190 2.455835 6.530182 7.481520 5.195120 2.450223 3.807182 8.727506 1.408168 5.058122 7.491889 1.413320 0.000000 3.687993 10.209189 8.425906 5.044491 2.463251 7.491030 6.239184 8.743131 3.711886 2.644831 6.503559 7.710729 8.997186 1.503542 9.959929 7.914131 3.294297 9.068987 10.115160 0.000000 3.285215 6.079346 5.699974 1.020663 4.334657 2.538832 2.071197 3.962668 2.016889 2.654544 3.337202 2.414933 4.838344 3.988531 4.906592 4.567386 2.798024 3.774763 4.844737 5.299219 0.000000 2.144539 4.602499 2.622323 2.719055 3.513959 3.511101 2.161739 4.003931 2.795621 4.130899 1.091327 4.719886 3.545022 4.383795 5.419154 2.170819 5.391098 5.965627 6.264249 5.830200 3.725158 0.000000 4.994799 5.852418 6.314182 2.586557 6.121722 2.209176 2.840002 3.457083 3.799039 4.370120 4.218140 1.096873 4.755287 5.753226 3.907334 5.057549 4.118754 2.140079 3.418286 6.998041 1.795562 4.943275 0.000000 7.609359 2.458980 5.025573 5.868740 9.092795 3.443873 4.668700 2.152974 7.174689 8.370859 4.929080 3.906430 2.650513 9.407569 1.095021 4.186295 8.737372 3.439042 2.190238 10.885953 5.942943 6.000583 5.002160 0.000000 4.430788 9.825690 8.800155 4.234910 4.104506 6.432351 5.636289 7.846317 3.479289 2.156757 6.483182 6.127964 8.564978 2.787057 8.788381 7.920746 1.102545 7.300626 8.561902 2.882689 3.898832 6.263864 5.167924 9.836527 0.000000 4.198922 8.589878 7.923174 3.202344 4.427162 5.089412 4.522709 6.496223 2.955717 2.180830 5.561619 4.666125 7.350819 3.397550 7.338708 6.917282 1.107864 5.788160 7.048294 4.088469 2.642214 5.586654 3.712752 8.396197 1.774364 0.000000 4.221460 8.731806 8.034594 3.302121 4.402791 5.215600 4.636683 6.632327 3.006294 2.181846 5.668053 4.780373 7.486072 3.352024 7.477772 7.035591 1.107919 5.903925 7.178475 4.002231 2.761947 5.673992 3.801379 8.539931 1.775086 1.791281 0.000000 7.333648 6.146887 7.563397 4.923658 8.535849 3.454127 4.732168 3.918281 6.213310 6.800280 5.951224 2.171703 5.417018 8.193687 3.428930 6.313562 6.389380 1.095062 2.179704 9.412431 4.230336 6.883880 2.442088 4.353723 7.363599 5.856481 5.955721 0.000000 8.428073 4.896102 7.108908 6.211384 9.817112 3.957732 5.448582 3.448383 7.599015 8.507434 6.262958 3.442847 4.677626 9.780990 2.178397 6.029437 8.427703 2.181120 1.094441 11.148692 5.856841 7.339241 4.313724 2.537248 9.477475 7.942247 8.071254 2.515861 0.000000 4.304550 10.695805 9.023118 5.410776 3.200081 7.830683 6.661162 9.125034 4.161510 2.989198 7.032442 7.930198 9.469827 2.162566 10.288826 8.455243 3.313753 9.248074 10.354559 1.104985 5.546056 6.426198 7.147013 11.244960 2.752401 4.261275 3.769719 9.512538 11.361189 0.000000 4.301710 10.669503 8.990261 5.413267 3.196125 7.833215 6.655636 9.117781 4.161609 2.991624 7.013181 7.950216 9.449377 2.162458 10.286355 8.430328 3.321281 9.269605 10.364642 1.105120 5.554350 6.400400 7.182179 11.236364 2.711272 3.893770 4.194833 9.544804 11.373086 1.786842 0.000000 3.981584 10.582717 8.561362 5.735986 2.539238 8.150382 6.805114 9.320442 4.353973 3.516734 6.860907 8.513474 9.414100 2.147249 10.600484 8.205616 4.356109 9.899294 10.869759 1.101811 6.129459 6.052801 7.879564 11.473385 3.984132 5.129370 5.042611 10.314758 11.926500 1.789285 1.788850 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.366064"
                                 y3="-1.314841"
                                 z3="-0.04951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.21231"
                                 y3="-1.865649"
                                 z3="0.044092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.877714"
                                 y3="-3.458367"
                                 z3="0.00579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.832714"
                                 y3="0.552915"
                                 z3="-0.002519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.842157"
                                 y3="-1.515276"
                                 z3="-0.048615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.60573"
                                 y3="0.765383"
                                 z3="-0.011596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.400828"
                                 y3="-0.113733"
                                 z3="-0.006106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.901774"
                                 y3="0.161705"
                                 z3="0.006836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.128549"
                                 y3="0.054637"
                                 z3="-0.006682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.329871"
                                 y3="0.765545"
                                 z3="0.022704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.507547"
                                 y3="-1.496953"
                                 z3="-0.003273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.534543"
                                 y3="2.184372"
                                 z3="-0.03605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.070984"
                                 y3="-1.328247"
                                 z3="0.021466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.345835"
                                 y3="-0.255383"
                                 z3="-0.005673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.06758"
                                 y3="0.964088"
                                 z3="0.007585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.787511"
                                 y3="-2.190088"
                                 z3="0.005785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.512979"
                                 y3="2.259789"
                                 z3="0.06967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.702185"
                                 y3="2.977586"
                                 z3="-0.03546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.977664"
                                 y3="2.369244"
                                 z3="-0.012105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.838205"
                                 y3="-0.073033"
                                 z3="0.009171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.801086"
                                 y3="1.572896"
                                 z3="0.017216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.38241"
                                 y3="-2.128592"
                                 z3="-0.005076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.577818"
                                 y3="2.720181"
                                 z3="-0.062814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.035095"
                                 y3="0.451496"
                                 z3="0.022952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.581197"
                                 y3="2.516647"
                                 z3="0.162088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.997734"
                                 y3="2.717331"
                                 z3="0.937161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.141422"
                                 y3="2.757274"
                                 z3="-0.847901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.613671"
                                 y3="4.068895"
                                 z3="-0.054699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.883162"
                                 y3="2.983959"
                                 z3="-0.011352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.174879"
                                 y3="0.519249"
                                 z3="-0.860796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.165021"
                                 y3="0.452474"
                                 z3="0.924771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.339006"
                                 y3="-1.053885"
                                 z3="-0.024225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O3/c1-8-9(2)17-20-15(8)16-12-7-13(18)14(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,18,19,12,15,11,10,14,6,8,7,16,13,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1/rA:32OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;s1;;s4s6;s6;s1s4;s9;s7;s6;s2s8;s5s10;s8;s3s11s13;s10;s12;s15s18;s14;s4;s11;s12;s15;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6306691 0.1923443 0.1476905</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= 10440 NPrTT= 54412 LenC2= 8998 LenP2D= 29293.</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= 224 RedAO= T EigKep= 1.74D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32.</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">-912.371972387119</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.163240134461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.208732252658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.371294678938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.791945455524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.360567879998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.989273201060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.655366843769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294798963771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.711511786009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056144942239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.741297935818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029786149809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.755815103848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014517168030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.758995199829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003180095981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759594977021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599777191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759854229340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259252319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759868126703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013897363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759878921585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010794882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759902850267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023928683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759899045160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003805108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903366422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004321262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903295788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903431896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903441676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903442433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903442541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903442556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.759903442554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-912.759903443</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.084911333382e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.951338665246e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.718319062553e+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=323399998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172198 IEndB=      172198 NGot=   939524096 MDV=   621819299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819299 LenY=   621768682</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=  25200 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523548 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=323237464.</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= 25200 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 1.38D+03 2.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 3.35D+02 4.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.22D+00 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 1.04D-03 3.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 1.89D-07 4.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 1.93D-11 4.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 5.90D-15 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 484 with 99 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 218.24 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">338.456 -15.095 235.746 0.422 -0.262 80.504</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">664.958 -126.195 633.834 2.401 -0.905 125.689</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">PT2338.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 04:08:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.85766 -18.77146 -18.74979 -14.09028 -14.05775 -10.02738 -9.99908 -9.99866 -9.98316 -9.96575 -9.96260 -9.95093 -9.94646 -9.94605 -9.94262 -9.93942 -9.93639 -9.93379 -9.92001 -9.91439 -1.05071 -0.96841 -0.93369 -0.92600 -0.82446 -0.81874 -0.77299 -0.74483 -0.72032 -0.70101 -0.67993 -0.66916 -0.64554 -0.60117 -0.58714 -0.58575 -0.55319 -0.52613 -0.51459 -0.49391 -0.47768 -0.46177 -0.44394 -0.44124 -0.43362 -0.42490 -0.41494 -0.40811 -0.39637 -0.39528 -0.39445 -0.39202 -0.37212 -0.37119 -0.36428 -0.36276 -0.36116 -0.35111 -0.34435 -0.33751 -0.32767 -0.31887 -0.28487 -0.27004 -0.26575 -0.26093 -0.23916 -0.22857 -0.20451 -0.19232</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.14628 -0.09169 -0.06188 -0.05447 -0.01818 -0.01691 0.00794 0.01090 0.03478 0.06129 0.07781 0.08857 0.08921 0.09950 0.10867 0.11409 0.11589 0.12837 0.13365 0.14558 0.14735 0.14917 0.15770 0.16065 0.16887 0.16920 0.17580 0.18888 0.19476 0.20923 0.21046 0.22096 0.22631 0.23273 0.23502 0.24006 0.24998 0.25750 0.26266 0.26802 0.27724 0.27863 0.29099 0.29810 0.30053 0.31094 0.31394 0.31946 0.32068 0.32537 0.32812 0.33968 0.34406 0.34630 0.35202 0.36952 0.37269 0.37648 0.38495 0.38960 0.39392 0.39624 0.40487 0.41645 0.41856 0.42581 0.44769 0.45888 0.46612 0.47259 0.47922 0.48407 0.48811 0.50725 0.51185 0.53652 0.54097 0.54829 0.55411 0.57235 0.58433 0.59602 0.59776 0.60409 0.60711 0.61785 0.65677 0.67978 0.68368 0.70523 0.72520 0.72909 0.73985 0.74652 0.80417 0.83276 0.83437 0.84155 0.84566 0.86029 0.87646 0.89145 0.90287 0.91952 0.93066 0.94649 0.95073 0.98880 0.99781 1.00520 1.01054 1.02840 1.06443 1.07504 1.08056 1.09282 1.10121 1.11222 1.13709 1.14936 1.16344 1.17552 1.22324 1.22553 1.26960 1.27232 1.34136 1.37830 1.43031 1.44912 1.49504 1.67469 1.71617 1.75731 22.23596 22.33211 22.45320 22.51623 22.54456 22.54888 22.57784 22.58956 22.60471 22.61551 22.66158 22.67543 22.71589 22.72605 22.75939 31.46984 31.47458 41.49066 41.53344 41.56177</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.252007 -0.138123 -0.172695 -0.459309 -0.046256 0.269277 0.409188 0.279241 0.270082 0.009032 -0.486412 -0.338378 -0.207482 0.163546 -0.374972 0.046890 -0.811323 -0.264382 -0.233275 -0.766046 0.334359 0.328237 0.190703 0.295353 0.257720 0.234316 0.240648 0.237994 0.246588 0.237890 0.238054 0.261543</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.252007 -0.138123 -0.172695 -0.124950 -0.046256 0.269277 0.409188 0.279241 0.270082 0.009032 -0.158175 -0.147675 -0.207482 0.163546 -0.079619 0.046890 -0.078639 -0.026388 0.013313 -0.028559</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">-1.73728857e+00 4.57357925e+00 2.61780956e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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