<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.1780"
                        y3="2.7374"
                        z3="0.5812"/>
                  <atom elementType="F"
                        id="a2"
                        x3="7.5466"
                        y3="-0.8421"
                        z3="0.7138"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.9612"
                        y3="-2.8035"
                        z3="1.4670"/>
                  <atom elementType="F"
                        id="a4"
                        x3="7.4661"
                        y3="-2.5496"
                        z3="-0.6376"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.0945"
                        y3="3.1810"
                        z3="-1.5458"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.4979"
                        y3="-0.4902"
                        z3="-0.9211"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.6101"
                        y3="-2.5423"
                        z3="-0.1847"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.1732"
                        y3="0.4996"
                        z3="0.8819"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.8675"
                        y3="1.9468"
                        z3="0.1656"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.1365"
                        y3="-0.2795"
                        z3="0.2084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1947"
                        y3="2.5090"
                        z3="0.0528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0436"
                        y3="1.7236"
                        z3="-0.9497"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8938"
                        y3="2.5512"
                        z3="1.4136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4703"
                        y3="0.3587"
                        z3="-0.4003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3250"
                        y3="1.1585"
                        z3="1.8841"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6194"
                        y3="-0.8061"
                        z3="1.3675"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.8367"
                        y3="-1.2937"
                        z3="0.6277"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1779"
                        y3="2.3379"
                        z3="-0.6564"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4733"
                        y3="1.6463"
                        z3="-0.4313"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.1116"
                        y3="-0.9753"
                        z3="1.0956"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.6893"
                        y3="-2.0639"
                        z3="-0.5259"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.5795"
                        y3="0.2625"
                        z3="-0.5726"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.2393"
                        y3="-1.4270"
                        z3="0.4097"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.8169"
                        y3="-2.5157"
                        z3="-1.2116"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.5923"
                        y3="2.3990"
                        z3="-0.0744"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.0920"
                        y3="-2.1970"
                        z3="-0.7441"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.8046"
                        y3="-0.3686"
                        z3="-0.3568"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.8175"
                        y3="1.7676"
                        z3="0.1408"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.9237"
                        y3="0.3840"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.2769"
                        y3="-0.6999"
                        z3="-2.3140"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.3989"
                        y3="-1.6494"
                        z3="0.1060"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.8380"
                        y3="-1.9595"
                        z3="0.4109"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0861"
                        y3="3.5371"
                        z3="-0.3139"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9427"
                        y3="2.3066"
                        z3="-1.1896"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.4979"
                        y3="1.5826"
                        z3="-1.8906"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.2372"
                        y3="3.0033"
                        z3="2.1668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7823"
                        y3="3.1921"
                        z3="1.3398"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.5933"
                        y3="-0.2943"
                        z3="-0.3022"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.1198"
                        y3="-0.0779"
                        z3="-1.1636"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.4450"
                        y3="0.5456"
                        z3="2.1171"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.8856"
                        y3="1.2831"
                        z3="2.8190"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.8172"
                        y3="-1.5558"
                        z3="1.3244"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.8923"
                        y3="-0.7433"
                        z3="2.4303"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.7092"
                        y3="1.2065"
                        z3="0.8429"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.2407"
                        y3="-0.3742"
                        z3="1.9918"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.7040"
                        y3="-2.3368"
                        z3="-0.8943"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.2320"
                        y3="-1.1786"
                        z3="0.7736"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.7023"
                        y3="-3.1189"
                        z3="-2.1075"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.5050"
                        y3="3.4778"
                        z3="0.0365"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.9699"
                        y3="-2.5494"
                        z3="-1.2777"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.8048"
                        y3="-1.4413"
                        z3="-0.4844"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.9173"
                        y3="0.3208"
                        z3="0.4654"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.1450"
                        y3="0.2536"
                        z3="-2.8350"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.1105"
                        y3="-1.2561"
                        z3="-2.7541"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.6370"
                        y3="-1.2891"
                        z3="-2.4299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 Cl 1 F 3 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.7019095999997</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/C22H23ClF3N3O3/c1-32-19-12-18(28-21(31)22(24,25)26)17(23)11-16(19)20(30)27-15-7-9-29(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,27-28H,7-10,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,23,24,20,21,12,13,14,15,25,27,16,17,11,19,28,29,22,18,31,32,1,2,3,4,9,10,8,5,7,6/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,30.1,31.1/rA:55ClFFFO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s11;s8s12;s8s13;s8;s16;s5s9;s18;s17;s17;s6s19;s20;s21;s19;s23s24;s22;s1s25;s10s27s28;s6;s7s10;s2s3s4s31;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s9;s20;s21;s23;s24;s25;s26;s27;s10;s30;s30;s30;/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-28435.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=000042490.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000042490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 30 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">28 32 32 32 18 22 30 31 14 15 16 11 18 44 29 31 52 12 13 33 14 34 35 15 36 37 38 39 40 41 17 42 43 20 21 19 22 25 23 45 24 46 27 26 47 26 48 28 49 50 29 51 29 53 54 55 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.7278 1.3574 1.3575 1.3572 1.2283 1.363 1.4258 1.2264 1.469 1.469 1.4628 1.4458 1.3862 1.0158 1.3981 1.3986 1.0179 1.5305 1.5305 1.0969 1.5319 1.0981 1.0968 1.532 1.0967 1.098 1.0978 1.0932 1.0974 1.0972 1.5056 1.0988 1.0991 1.3949 1.3949 1.4856 1.395 1.395 1.3951 1.0868 1.3949 1.0867 1.3949 1.3949 1.0861 1.395 1.0861 1.395 1.088 1.0861 1.3949 1.0803 1.3948 1.0945 1.0945 1.0935 1.5034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">22 14 14 15 11 11 18 29 29 31 9 9 9 12 12 13 11 11 11 14 14 34 11 11 11 15 15 36 8 8 8 12 12 38 8 8 8 13 13 40 8 8 8 17 17 42 16 16 20 5 5 9 18 18 22 17 17 23 17 17 24 6 6 19 20 20 26 21 21 26 19 19 28 23 23 24 22 22 29 1 1 25 10 10 27 6 6 6 53 53 54 7 7 10 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">30 15 16 16 18 44 44 31 52 52 12 13 33 13 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 17 42 43 42 43 43 20 21 21 9 19 19 22 25 25 23 45 45 24 46 46 19 27 27 26 47 47 26 48 48 28 49 49 24 50 50 29 51 51 25 29 29 27 28 28 53 54 55 54 55 55 10 32 32 3 4 31 4 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">116.9997 111.2365 110.4931 110.488 122.434 118.5859 118.9133 128.0737 115.0387 116.8875 111.1443 111.1419 107.437 110.0712 108.4759 108.4586 112.1348 108.9527 110.6045 108.8636 109.3718 106.7509 112.1221 110.3972 109.024 109.4109 108.8754 106.8579 111.152 111.1805 111.3128 109.8464 105.7184 107.4254 111.1463 110.9374 109.7086 110.3176 107.5939 106.9912 111.8749 111.9187 110.2275 110.4885 107.0314 104.9623 120.0144 119.9832 120.0024 124.8773 119.2384 115.8745 120.8514 119.1446 120.004 119.9994 120.7591 119.2414 119.997 120.9853 119.0081 120.8813 119.12 119.9987 120.0026 120.0039 119.9935 120.0102 120.0048 119.9846 119.9831 119.7829 120.2339 119.9884 120.0077 120.0039 120.0025 115.541 124.4564 118.4782 121.5065 120.0153 118.5571 121.4465 119.9965 110.8281 110.4569 108.1991 110.0645 108.5552 108.6684 127.5781 120.9035 111.518 106.9075 106.7813 112.0352 106.7793 111.8943 112.0861</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">30 30 22 22 22 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 18 18 18 44 44 44 11 11 44 44 31 31 52 52 29 29 52 52 9 9 9 13 13 13 33 33 33 9 9 9 12 12 12 33 33 33 11 11 11 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 8 8 42 42 43 43 16 16 21 21 16 16 20 20 5 5 9 9 18 18 25 25 18 18 22 22 17 17 45 45 17 17 46 46 6 6 19 19 20 20 47 47 21 21 48 48 19 19 49 49 22 22 51 51 1 1 25 25 7 7 7 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">22 22 30 30 30 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 18 18 18 18 29 29 29 29 31 31 31 31 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">19 27 53 54 55 12 38 39 12 38 39 13 40 41 13 40 41 17 42 43 17 42 43 12 13 33 12 13 33 5 19 5 19 27 28 27 28 7 32 7 32 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 8 38 39 8 38 39 8 38 39 8 40 41 8 40 41 8 40 41 20 21 20 21 20 21 23 45 23 45 24 46 24 46 22 25 22 25 6 27 6 27 28 49 28 49 26 47 26 47 26 48 26 48 29 51 29 51 24 50 24 50 23 50 23 50 1 29 1 29 10 28 10 28 10 27 10 27 2 3 4 2 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">90.0017 -89.985 -59.3009 62.9537 -178.2129 -59.0948 63.6105 -176.6598 177.8038 -59.4909 60.2388 59.1165 -64.0179 177.9859 -177.7792 59.0864 -58.9097 -76.4599 48.1589 164.5732 160.0047 -75.3765 41.0378 88.6312 -148.4071 -29.8991 -88.3623 34.5994 153.1074 -0.0012 -178.8487 176.9829 -1.8646 0.0133 -179.9949 179.9541 -0.0541 -0.2503 179.9937 179.8098 0.0538 72.8565 -166.5641 -49.5207 -50.7188 69.8606 -173.096 -169.2407 -48.6613 68.3821 -72.8409 49.4289 166.5248 50.7358 173.0055 -69.8985 169.2683 -68.462 48.634 55.3236 -68.1479 176.2373 -65.3074 171.2211 55.6062 178.3985 54.927 -60.6879 -55.3636 68.1257 -175.4948 -178.1929 -54.7035 61.6759 65.3567 -171.1539 -54.7745 -90.0022 89.992 144.587 -35.4188 30.8384 -149.1673 179.985 0.131 -0.0092 -179.8632 -179.9942 1.1467 0.0 -178.859 -118.9136 61.0831 60.0028 -120.0005 0.0203 -179.9931 -179.9763 0.0103 -179.9801 0.1098 0.0167 -179.8935 -0.004 -179.9612 179.8523 -0.105 0.0223 -179.7439 178.9039 -0.8624 179.9577 -0.098 -0.0291 179.9152 0.0263 179.9493 179.9836 -0.0934 -0.0355 -179.9585 179.7309 -0.1922 179.9957 -0.0247 -0.0945 179.885 -179.987 0.0211 0.0739 -179.918 -0.0069 179.9848 -179.9858 0.0059 -179.7755 -59.7232 60.2 -0.0009 120.0515 -120.0254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">308</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 29403 NPrTT= 150071 LenC2= 21198 LenP2D= 63396.</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= 374 RedAO= T EigKep= 2.58D-04 NBF= 374</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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 23 out of a maximum of 308</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="159">0.00092 0.00345 0.00445 0.00590 0.00631 0.00723 0.00817 0.00998 0.01075 0.01238 0.01485 0.01566 0.01675 0.01699 0.01726 0.01749 0.01826 0.01917 0.02026 0.02100 0.02153 0.02154 0.02155 0.02155 0.02156 0.02156 0.02156 0.02164 0.02166 0.02176 0.02193 0.02266 0.02298 0.02320 0.03334 0.03462 0.03680 0.04110 0.04345 0.04405 0.04703 0.04924 0.04973 0.05055 0.05665 0.05719 0.05902 0.06371 0.06554 0.07490 0.08098 0.08208 0.08490 0.09055 0.09160 0.09536 0.10108 0.10194 0.10729 0.10850 0.11007 0.12455 0.13390 0.13741 0.15219 0.15489 0.15654 0.15909 0.15975 0.15988 0.15998 0.16003 0.16006 0.16010 0.16069 0.16153 0.16235 0.16492 0.18441 0.20416 0.21905 0.21995 0.22013 0.22239 0.22619 0.23129 0.23498 0.23612 0.24357 0.24693 0.24874 0.24940 0.24992 0.25012 0.25069 0.25127 0.25200 0.25683 0.25964 0.27893 0.28599 0.28676 0.29125 0.29580 0.30866 0.31975 0.32329 0.33379 0.33757 0.33814 0.33877 0.33919 0.33924 0.33956 0.34007 0.34040 0.34051 0.34161 0.34311 0.34335 0.34397 0.34456 0.34646 0.34932 0.35048 0.35168 0.35190 0.35266 0.35269 0.35272 0.36052 0.36788 0.38360 0.38762 0.39991 0.42180 0.42198 0.42462 0.42997 0.44546 0.44713 0.45092 0.45907 0.45974 0.46253 0.46341 0.46467 0.46488 0.46699 0.47712 0.48530 0.50944 0.51449 0.53030 0.53511 0.54239 0.73844 0.89725 0.92368</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.51448842D-09.</array>
                     <list cmlx:templateRef="iterationList">
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                  <module cmlx:templateRef="l103.deltas">
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.846420e-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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 30 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">28 32 32 32 18 22 30 31 14 15 16 11 18 44 29 31 52 12 13 33 14 34 35 15 36 37 38 39 40 41 17 42 43 20 21 19 22 25 23 45 24 46 27 26 47 26 48 28 49 50 29 51 29 53 54 55 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8304 1.4272 1.4031 1.4025 1.2769 1.4056 1.4709 1.2598 1.4867 1.4794 1.4812 1.479 1.374 1.0267 1.4179 1.3769 1.0297 1.553 1.5457 1.1055 1.5391 1.1067 1.1043 1.5444 1.1068 1.1053 1.1219 1.1041 1.1265 1.1063 1.5269 1.121 1.1095 1.4178 1.4164 1.5176 1.4291 1.4155 1.4121 1.0957 1.4143 1.0977 1.4119 1.4154 1.0962 1.4137 1.0961 1.3951 1.0949 1.0959 1.4164 1.0903 1.42 1.1051 1.1051 1.0996 1.5563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">22 14 14 15 11 11 18 29 29 31 9 9 9 12 12 13 11 11 11 14 14 34 11 11 11 15 15 36 8 8 8 12 12 38 8 8 8 13 13 40 8 8 8 17 17 42 16 16 20 5 5 9 18 18 22 17 17 23 17 17 24 6 6 19 20 20 26 21 21 26 19 19 28 23 23 24 22 22 29 1 1 25 10 10 27 6 6 6 53 53 54 7 7 10 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">30 15 16 16 18 44 44 31 52 52 12 13 33 13 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 17 42 43 42 43 43 20 21 21 9 19 19 22 25 25 23 45 45 24 46 46 19 27 27 26 47 47 26 48 48 28 49 49 24 50 50 29 51 51 25 29 29 27 28 28 53 54 55 54 55 55 10 32 32 3 4 31 4 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">118.8871 111.7567 112.6256 112.6404 121.6096 120.6598 117.7276 127.1064 115.1573 117.7363 111.6963 109.7781 106.7849 109.6049 108.4642 110.4732 111.6685 108.3186 109.3252 109.0733 110.5021 107.8501 112.0179 110.3813 108.1441 110.0623 108.2383 107.8636 111.0298 110.7744 108.3199 109.5545 109.9079 107.1675 110.8603 111.433 108.6251 109.862 109.4746 106.466 113.2151 112.0336 107.0281 109.068 108.8377 106.3687 120.4562 120.5994 118.8968 122.5587 120.1495 117.2891 127.3667 115.1385 117.4948 120.5585 118.3375 121.0987 120.6896 119.544 119.7662 117.3882 121.1822 121.4296 120.2419 119.8551 119.9029 120.0773 119.8891 120.0324 121.2182 116.6102 122.1716 119.5333 120.2688 120.197 120.1364 121.8733 117.9902 119.4865 119.1329 121.3806 122.7392 118.9206 118.3402 110.8753 110.9099 104.95 110.0507 109.9867 109.9603 127.9768 118.9836 113.0396 106.9207 106.9355 112.7452 107.7 111.1202 111.1488</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">30 30 22 22 22 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 18 18 18 44 44 44 11 11 44 44 31 31 52 52 29 29 52 52 9 9 9 13 13 13 33 33 33 9 9 9 12 12 12 33 33 33 11 11 11 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 8 8 42 42 43 43 16 16 21 21 16 16 20 20 5 5 9 9 18 18 25 25 18 18 22 22 17 17 45 45 17 17 46 46 6 6 19 19 20 20 47 47 21 21 48 48 19 19 49 49 22 22 51 51 1 1 25 25 7 7 7 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">22 22 30 30 30 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 18 18 18 18 29 29 29 29 31 31 31 31 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">19 27 53 54 55 12 38 39 12 38 39 13 40 41 13 40 41 17 42 43 17 42 43 12 13 33 12 13 33 5 19 5 19 27 28 27 28 7 32 7 32 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 8 38 39 8 38 39 8 38 39 8 40 41 8 40 41 8 40 41 20 21 20 21 20 21 23 45 23 45 24 46 24 46 22 25 22 25 6 27 6 27 28 49 28 49 26 47 26 47 26 48 26 48 29 51 29 51 24 50 24 50 23 50 23 50 1 29 1 29 10 28 10 28 10 27 10 27 2 3 4 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">179.6109 -0.3731 -61.1096 61.4729 -179.8251 -59.0096 62.9533 -179.7788 173.0119 -65.0252 52.2427 58.6718 -64.025 178.9979 -173.3576 63.9457 -53.0314 -69.837 54.0161 170.242 162.6503 -73.4966 42.7293 80.055 -158.154 -38.372 -99.302 22.489 142.2709 -0.1938 179.2147 179.1813 -1.4102 -0.1543 179.8623 179.8582 -0.1251 0.1084 -179.8249 -179.9045 0.1622 69.8027 -170.0691 -52.7931 -52.0882 68.04 -174.684 -172.7769 -52.6487 64.6273 -70.9899 52.0335 169.8157 52.0427 175.0661 -67.1518 171.505 -65.4716 52.3105 55.7901 -66.8809 175.6175 -63.8941 173.4349 55.9333 177.7104 55.0393 -62.4622 -55.7015 67.9016 -175.5211 -178.9051 -55.302 61.2753 63.4375 -172.9594 -56.3821 -38.232 144.3054 -163.6935 18.8438 80.6498 -96.8129 -177.1977 3.635 0.3077 -178.8596 176.9589 -3.1758 -0.5428 179.3224 -178.9951 0.9933 1.5815 -178.4301 0.1359 -179.8801 -179.8523 0.1317 179.8659 -0.1449 -0.1445 179.8447 0.1403 -179.8752 179.2843 -0.7312 0.3303 179.9423 -179.5347 0.0774 179.961 -0.1227 -0.0224 179.8939 -0.3573 179.984 179.6582 -0.0005 0.1238 179.7827 -179.4877 0.1713 -179.9127 0.0489 0.0987 -179.9397 179.9401 -0.0764 0.0207 -179.9959 0.0101 -179.974 -179.9516 0.0643 179.3993 -60.5838 59.343 -0.6609 119.3561</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="5.1780"
                                 y3="2.7374"
                                 z3="0.5812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.5466"
                                 y3="-0.8421"
                                 z3="0.7138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.9612"
                                 y3="-2.8035"
                                 z3="1.4670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="7.4661"
                                 y3="-2.5496"
                                 z3="-0.6376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.0945"
                                 y3="3.1810"
                                 z3="-1.5458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.4979"
                                 y3="-0.4902"
                                 z3="-0.9211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.6101"
                                 y3="-2.5423"
                                 z3="-0.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.1732"
                                 y3="0.4996"
                                 z3="0.8819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.8675"
                                 y3="1.9468"
                                 z3="0.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.1365"
                                 y3="-0.2795"
                                 z3="0.2084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.1947"
                                 y3="2.5090"
                                 z3="0.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0436"
                                 y3="1.7236"
                                 z3="-0.9497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8938"
                                 y3="2.5512"
                                 z3="1.4136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4703"
                                 y3="0.3587"
                                 z3="-0.4003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3250"
                                 y3="1.1585"
                                 z3="1.8841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6194"
                                 y3="-0.8061"
                                 z3="1.3675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.8367"
                                 y3="-1.2937"
                                 z3="0.6277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.1779"
                                 y3="2.3379"
                                 z3="-0.6564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.4733"
                                 y3="1.6463"
                                 z3="-0.4313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.1116"
                                 y3="-0.9753"
                                 z3="1.0956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.6893"
                                 y3="-2.0639"
                                 z3="-0.5259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.5795"
                                 y3="0.2625"
                                 z3="-0.5726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.2393"
                                 y3="-1.4270"
                                 z3="0.4097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.8169"
                                 y3="-2.5157"
                                 z3="-1.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.5923"
                                 y3="2.3990"
                                 z3="-0.0744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.0920"
                                 y3="-2.1970"
                                 z3="-0.7441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.8046"
                                 y3="-0.3686"
                                 z3="-0.3568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.8175"
                                 y3="1.7676"
                                 z3="0.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.9237"
                                 y3="0.3840"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.2769"
                                 y3="-0.6999"
                                 z3="-2.3140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.3989"
                                 y3="-1.6494"
                                 z3="0.1060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.8380"
                                 y3="-1.9595"
                                 z3="0.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.0861"
                                 y3="3.5371"
                                 z3="-0.3139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.9427"
                                 y3="2.3066"
                                 z3="-1.1896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.4979"
                                 y3="1.5826"
                                 z3="-1.8906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.2372"
                                 y3="3.0033"
                                 z3="2.1668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.7823"
                                 y3="3.1921"
                                 z3="1.3398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.5933"
                                 y3="-0.2943"
                                 z3="-0.3022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.1198"
                                 y3="-0.0779"
                                 z3="-1.1636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.4450"
                                 y3="0.5456"
                                 z3="2.1171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.8856"
                                 y3="1.2831"
                                 z3="2.8190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.8172"
                                 y3="-1.5558"
                                 z3="1.3244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.8923"
                                 y3="-0.7433"
                                 z3="2.4303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.7092"
                                 y3="1.2065"
                                 z3="0.8429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.2407"
                                 y3="-0.3742"
                                 z3="1.9918">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.7040"
                                 y3="-2.3368"
                                 z3="-0.8943">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.2320"
                                 y3="-1.1786"
                                 z3="0.7736">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.7023"
                                 y3="-3.1189"
                                 z3="-2.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.5050"
                                 y3="3.4778"
                                 z3="0.0365">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.9699"
                                 y3="-2.5494"
                                 z3="-1.2777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.8048"
                                 y3="-1.4413"
                                 z3="-0.4844">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.9173"
                                 y3="0.3208"
                                 z3="0.4654">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.1450"
                                 y3="0.2536"
                                 z3="-2.8350">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.1105"
                                 y3="-1.2561"
                                 z3="-2.7541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.6370"
                                 y3="-1.2891"
                                 z3="-2.4299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 Cl 1 F 3 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.7019095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23ClF3N3O3/c1-32-19-12-18(28-21(31)22(24,25)26)17(23)11-16(19)20(30)27-15-7-9-29(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,27-28H,7-10,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,23,24,20,21,12,13,14,15,25,27,16,17,11,19,28,29,22,18,31,32,1,2,3,4,9,10,8,5,7,6/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,30.1,31.1/rA:55ClFFFO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s11;s8s12;s8s13;s8;s16;s5s9;s18;s17;s17;s6s19;s20;s21;s19;s23s24;s22;s1s25;s10s27s28;s6;s7s10;s2s3s4s31;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s9;s20;s21;s23;s24;s25;s26;s27;s10;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2360977 0.0434881 0.0391734</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-18.79281 -18.74092 -14.08364 -14.02541 -13.99348 -10.17611 -10.05711 -10.00636 -9.99069 -9.98633 -9.98239 -9.95428 -9.93887 -9.93754 -9.93410 -9.92457 -9.92438 -9.91883 -9.91399 -9.90738 -9.90150 -9.90118 -9.90113 -9.90065 -9.89984 -9.89952 -9.89114 -9.22111 -7.04637 -7.03285 -7.03264 -1.25598 -1.16529 -1.15482 -1.02361 -1.00173 -0.97512 -0.92154 -0.86855 -0.85403 -0.85203 -0.80213 -0.78558 -0.74970 -0.73127 -0.70874 -0.70156 -0.69526 -0.69098 -0.67971 -0.65018 -0.64093 -0.62415 -0.60290 -0.58707 -0.57931 -0.57098 -0.56637 -0.55835 -0.55087 -0.54896 -0.54722 -0.52715 -0.51661 -0.51178 -0.49240 -0.47262 -0.46649 -0.46244 -0.45281 -0.44016 -0.43386 -0.43132 -0.42896 -0.42708 -0.42422 -0.42247 -0.41636 -0.41524 -0.40809 -0.40744 -0.40423 -0.39946 -0.39754 -0.39457 -0.39328 -0.38136 -0.38031 -0.37809 -0.37586 -0.37412 -0.37134 -0.36474 -0.35638 -0.35188 -0.34860 -0.33440 -0.32935 -0.32502 -0.32230 -0.31960 -0.31302 -0.30711 -0.30481 -0.29853 -0.29304 -0.28880 -0.27841 -0.26057 -0.24587 -0.24347 -0.23043 -0.22870 -0.22360 -0.21934 -0.20812 -0.17352</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.10363 -0.06525 -0.04981 -0.03468 -0.03399 -0.01702 -0.00499 0.03738 0.03907 0.05883 0.05956 0.07118 0.08104 0.08465 0.09057 0.09181 0.09249 0.10500 0.10524 0.10998 0.11577 0.12067 0.12285 0.12364 0.12677 0.13163 0.13485 0.13955 0.14243 0.14335 0.14635 0.15148 0.15607 0.16061 0.16390 0.16636 0.16956 0.17587 0.17726 0.18209 0.18990 0.19299 0.19793 0.19986 0.20271 0.21132 0.21454 0.21739 0.22028 0.22851 0.23030 0.23446 0.23699 0.23962 0.24345 0.25078 0.25261 0.26212 0.26638 0.26780 0.27151 0.27596 0.28310 0.28470 0.29429 0.29541 0.29943 0.30552 0.30982 0.31565 0.31836 0.32054 0.32507 0.33314 0.33485 0.33590 0.33824 0.34514 0.35157 0.35471 0.35849 0.36186 0.36669 0.37022 0.37629 0.37963 0.38385 0.38750 0.39126 0.39672 0.40184 0.40659 0.40798 0.40843 0.41255 0.41828 0.42574 0.43093 0.43474 0.43883 0.44127 0.44733 0.45307 0.45850 0.47147 0.47847 0.48565 0.48608 0.49219 0.50410 0.51091 0.51980 0.52517 0.53098 0.53915 0.54129 0.54568 0.55444 0.55998 0.58538 0.59452 0.59638 0.60158 0.61016 0.62443 0.62666 0.63282 0.63760 0.64600 0.65848 0.66456 0.67079 0.67632 0.67983 0.68725 0.70287 0.72332 0.72914 0.73521 0.74263 0.74533 0.74876 0.75720 0.76757 0.79051 0.79850 0.81489 0.82264 0.82895 0.84096 0.84784 0.85273 0.86935 0.87466 0.88154 0.89663 0.90935 0.91432 0.91722 0.92492 0.92990 0.93343 0.93753 0.94541 0.94685 0.96158 0.96839 0.98372 0.99291 0.99835 0.99976 1.00973 1.02512 1.03573 1.04119 1.05370 1.06255 1.06802 1.07881 1.09059 1.09843 1.10798 1.11484 1.12233 1.12456 1.13896 1.15327 1.15906 1.16644 1.17360 1.17880 1.18194 1.19485 1.20086 1.21635 1.23139 1.23908 1.26381 1.28141 1.30274 1.32578 1.34713 1.36746 1.37981 1.39725 1.43245 1.49207 1.49272 1.50637 1.62513 1.67637 1.72945 1.77971 1.78487 1.84981 2.16812 5.84489 5.87689 5.90004 8.87387 22.21946 22.28656 22.33427 22.44827 22.49766 22.51444 22.51807 22.54108 22.56218 22.57230 22.59360 22.59970 22.60327 22.64235 22.67209 22.67635 22.68587 22.69020 22.69783 22.71092 22.79832 22.80540 31.46026 31.50224 31.55673 41.50683 41.56134 41.57282 52.88924 52.90830 53.04132 217.79530</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string"
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                                 y3="0.212433"
                                 z3="0.726883">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.950832"
                                 y3="1.745827"
                                 z3="0.60404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.281373"
                                 y3="-0.044572"
                                 z3="-0.789975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.277509"
                                 y3="2.377534"
                                 z3="0.772255">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.196853"
                                 y3="2.116895"
                                 z3="-0.451907">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.954521"
                                 y3="1.839145"
                                 z3="2.053248">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.631701"
                                 y3="0.642667"
                                 z3="-0.532399">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.403206"
                                 y3="0.369604"
                                 z3="1.89712">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.874033"
                                 y3="-1.147298"
                                 z3="0.630055">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.09139"
                                 y3="-1.218702"
                                 z3="-0.288833">
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.032486"
                                 y3="2.328018"
                                 z3="-0.158855">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.363048"
                                 y3="1.603886"
                                 z3="-0.249574">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.036061"
                                 y3="-0.161807"
                                 z3="-0.313582">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.323899"
                                 y3="-2.363402"
                                 z3="-1.089874">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.712544"
                                 y3="0.353494"
                                 z3="0.34778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.19285"
                                 y3="-0.251566"
                                 z3="-1.118383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.483946"
                                 y3="-2.458694"
                                 z3="-1.89334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.353881"
                                 y3="2.260582"
                                 z3="-1.01817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.423601"
                                 y3="-1.402591"
                                 z3="-1.909089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.997454"
                                 y3="-0.207837"
                                 z3="0.182423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.624569"
                                 y3="1.708759"
                                 z3="-1.183297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.974625"
                                 y3="0.467588"
                                 z3="-0.588942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.047487"
                                 y3="-1.591492"
                                 z3="1.730383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.797895"
                                 y3="-1.220759"
                                 z3="-0.29447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.276347"
                                 y3="-1.46214"
                                 z3="-0.716187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.10453"
                                 y3="3.4663"
                                 z3="0.854704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.096125"
                                 y3="2.75433"
                                 z3="-0.353519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.669602"
                                 y3="2.41556"
                                 z3="-1.375045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.273354"
                                 y3="1.938101"
                                 z3="2.919932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.850232"
                                 y3="2.454854"
                                 z3="2.253957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.739196"
                                 y3="-0.000635"
                                 z3="-0.752204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.344787"
                                 y3="0.50591"
                                 z3="-1.364173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.500591"
                                 y3="-0.300042"
                                 z3="1.819976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.951837"
                                 y3="0.053132"
                                 z3="2.804155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.117678"
                                 y3="-1.90393"
                                 z3="0.295347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.18051"
                                 y3="-1.443555"
                                 z3="1.65437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.739098"
                                 y3="0.845806"
                                 z3="1.050472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.837634"
                                 y3="0.727501"
                                 z3="0.295043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.593843"
                                 y3="-3.183158"
                                 z3="-1.08739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.914677"
                                 y3="0.573352"
                                 z3="-1.13032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.650276"
                                 y3="-3.350177"
                                 z3="-2.508921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.069822"
                                 y3="3.216018"
                                 z3="-1.471269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.321375"
                                 y3="-1.472831"
                                 z3="-2.533662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.272368"
                                 y3="-1.160355"
                                 z3="0.63623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.896222"
                                 y3="0.54104"
                                 z3="-1.372393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.305318"
                                 y3="-2.344345"
                                 z3="0.963588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.877587"
                                 y3="-1.486239"
                                 z3="2.45218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.128673"
                                 y3="-1.889629"
                                 z3="2.255836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 Cl 1 F 3 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.7019095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23ClF3N3O3/c1-32-19-12-18(28-21(31)22(24,25)26)17(23)11-16(19)20(30)27-15-7-9-29(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,27-28H,7-10,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,23,24,20,21,12,13,14,15,25,27,16,17,11,19,28,29,22,18,31,32,1,2,3,4,9,10,8,5,7,6/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,30.1,31.1/rA:55ClFFFO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s11;s8s12;s8s13;s8;s16;s5s9;s18;s17;s17;s6s19;s20;s21;s19;s23s24;s22;s1s25;s10s27s28;s6;s7s10;s2s3s4s31;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s9;s20;s21;s23;s24;s25;s26;s27;s10;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2457565 0.0396425 0.0372444</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= 335 335 335 339 339 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 29403 NPrTT= 150071 LenC2= 20783 LenP2D= 61964.</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= 374 RedAO= T EigKep= 2.72D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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= 334 334 334 334 334 MxSgAt= 55 MxSgA2= 55.</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">-1999.06531619253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1998.39505804652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670258146010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.20729980308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.812241756566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.53145258353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324152780447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.62218625449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090733670963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67199726166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049811007174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67602078906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004023527399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67737641509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001355626027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67751348449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137069403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67753113110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017646606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67744894601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082185092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67745828596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009339952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67745286500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005420956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67745970795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006842947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67746001195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67746002303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67746002343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67746002350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67746002356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1999.67746002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.993520107841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.131375216066e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.012262567502e+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">IVT=      442776 IEndB=      442776 NGot=   939524096 MDV=   939238211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939238211 LenY=   939097894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.33012709e-01 2.96289189e-01 5.34125552e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">17 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036975795 0.021448667 0.011503244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030200185 0.044297470 0.012727822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000795249 -0.026594874 0.034224632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015769843 -0.018395250 -0.036221053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012225711 0.047453439 -0.040815629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026272787 -0.017359212 0.021072994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026518627 -0.034801067 -0.010677743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001398184 0.003614339 0.002066371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019437055 0.002271195 -0.000038811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012894878 -0.007058335 0.002510280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009546658 0.010574651 -0.003470534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004850215 -0.001117355 -0.002690372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680235 -0.000352729 0.003150582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003233287 0.014694020 -0.009935772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006270629 0.012386406 -0.001108860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013422418 -0.005366039 0.008840065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015839843 0.001969207 0.006821409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005467925 -0.036003092 0.032762334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008430999 0.004963430 0.010191849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006847930 0.004159982 0.005278729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002929810 -0.006770458 -0.006699016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023303364 0.006132656 0.002974446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009972735 0.003607272 0.004260015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000557353 -0.006261013 -0.010176176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003325783 0.004278239 0.000502222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010312326 -0.004461437 -0.007249984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019760271 -0.003788693 -0.006200163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027606456 -0.000751466 -0.007312192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003952592 -0.026488752 -0.001709917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004950789 -0.003432586 -0.018174002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002289490 0.046749804 0.005275692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010850311 -0.006430924 -0.003423617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003056009 0.004786455 -0.003217628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005142047 0.002637043 -0.000077897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004473707 0.000441533 -0.004068855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004776597 0.003048486 0.003847277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004451891 0.001315685 -0.001858593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012176674 -0.009292871 0.002012704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007043828 -0.006197507 0.000426808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013923456 -0.008903355 0.004508248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003891330 -0.002757760 0.004235001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010664354 -0.008508198 -0.003272500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722056 0.005936286 0.005262965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002497008 -0.004655503 0.001592900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612283 0.003820324 0.005452321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006842456 -0.001272313 -0.000002331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006275500 0.001259188 0.002294767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493935 -0.003825786 -0.005637694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011400 0.003827616 -0.000302857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005513553 -0.002349953 -0.003264686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007909737 -0.006834289 0.001241744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006913564 0.003516920 0.002007553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219027 0.007155050 -0.006014421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006740288 -0.003349220 -0.005670607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004197673 -0.002965325 0.002246940</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047453439</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013179755</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">1</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">-1999.73334482771</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338826795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043440240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338805429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000213664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338839082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338849800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338851395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338851487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338851494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338851487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-1999.73338851</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.991201636547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.117945951219e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.946641198995e+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">IVT=      442776 IEndB=      442776 NGot=   939524096 MDV=   939238211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939238211 LenY=   939097894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string" dictRef="x:label" size="374">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="374">-100.734618 -24.335934 -24.330491 -24.330425 -18.834091 -18.797415 -18.730506 -14.095994 -14.020399 -13.995626 -10.180427 -10.066791 -10.006604 -10.005010 -10.003558 -9.992140 -9.980176 -9.947397 -9.941026 -9.940381 -9.939596 -9.930696 -9.929292 -9.916937 -9.913485 -9.906424 -9.905133 -9.904835 -9.904824 -9.904741 -9.899341 -9.891576 -9.213469 -7.039099 -7.025683 -7.025105 -1.218845 -1.142400 -1.141044 -1.011175 -1.006794 -0.944085 -0.921970 -0.855201 -0.839180 -0.833752 -0.792254 -0.774751 -0.745489 -0.725133 -0.709274 -0.699531 -0.688354 -0.686191 -0.671886 -0.665410 -0.636065 -0.620834 -0.595354 -0.584005 -0.573354 -0.566047 -0.556764 -0.546592 -0.544421 -0.542755 -0.540357 -0.522540 -0.521617 -0.504364 -0.489041 -0.473379 -0.460664 -0.458884 -0.447070 -0.445537 -0.433842 -0.432453 -0.423776 -0.418082 -0.416962 -0.415999 -0.413117 -0.411438 -0.410521 -0.403155 -0.399730 -0.393916 -0.393690 -0.392400 -0.388817 -0.378509 -0.377563 -0.371249 -0.370420 -0.367752 -0.362765 -0.360298 -0.357658 -0.352188 -0.346386 -0.338621 -0.335385 -0.327118 -0.316445 -0.314009 -0.313342 -0.306193 -0.302416 -0.300352 -0.296589 -0.287359 -0.283760 -0.279084 -0.263784 -0.246456 -0.224938 -0.223437 -0.218828 -0.215244 -0.207277 -0.172687 -0.115464 -0.069177 -0.061291 -0.046854 -0.038114 -0.036916 -0.002544 0.005359 0.006656 0.019264 0.053219 0.062157 0.065856 0.074354 0.082127 0.089525 0.091475 0.094046 0.095657 0.103242 0.104467 0.107947 0.109904 0.120418 0.121655 0.127982 0.132564 0.137610 0.141810 0.142716 0.144827 0.146300 0.150287 0.155093 0.156736 0.159336 0.167094 0.170196 0.174426 0.175918 0.178096 0.182313 0.186280 0.191153 0.198205 0.201676 0.205271 0.209082 0.215342 0.220500 0.223551 0.227926 0.232076 0.235662 0.239994 0.242708 0.246584 0.251573 0.255893 0.259783 0.262938 0.268744 0.274496 0.278736 0.281604 0.286019 0.286539 0.291251 0.298404 0.303146 0.305498 0.307903 0.314012 0.318245 0.326657 0.330752 0.334199 0.339615 0.341851 0.344255 0.345029 0.350038 0.352880 0.355240 0.359226 0.366854 0.368932 0.373604 0.378138 0.384510 0.390151 0.398108 0.399415 0.402985 0.404555 0.408590 0.412618 0.416142 0.420643 0.433158 0.438499 0.442663 0.444641 0.446563 0.448294 0.466770 0.472964 0.474759 0.481092 0.497079 0.503133 0.505938 0.512160 0.515622 0.525611 0.528572 0.530373 0.539909 0.549172 0.559535 0.579077 0.585143 0.592807 0.595631 0.606024 0.619404 0.622439 0.625431 0.632264 0.644439 0.663551 0.666145 0.677296 0.680012 0.688877 0.710617 0.720274 0.724336 0.733544 0.736700 0.743223 0.747468 0.753522 0.766767 0.780283 0.795194 0.798066 0.812811 0.819937 0.823957 0.843276 0.849600 0.859023 0.868012 0.874547 0.881523 0.902849 0.908015 0.911730 0.920245 0.930001 0.934893 0.944843 0.950766 0.958671 0.966264 0.975671 0.988622 0.992066 1.003094 1.007620 1.011194 1.028483 1.035785 1.039284 1.050052 1.054136 1.054918 1.069100 1.070190 1.078840 1.101333 1.111250 1.128445 1.131246 1.140219 1.142853 1.151742 1.161788 1.173901 1.179446 1.182598 1.190701 1.192145 1.225750 1.244655 1.250294 1.260849 1.314427 1.327947 1.340355 1.360745 1.365750 1.378052 1.390560 1.449449 1.477218 1.492939 1.509880 1.597068 1.667257 1.729761 1.750864 1.770472 1.820368 2.130343 5.849419 5.885826 5.907828 8.835385 22.211450 22.279052 22.329484 22.421652 22.484701 22.491451 22.501911 22.537512 22.557851 22.577785 22.589897 22.594547 22.595625 22.631681 22.657426 22.667549 22.669871 22.676363 22.694498 22.697782 22.768076 22.778579 31.447212 31.531825 31.549264 41.498637 41.521966 41.577471 52.870962 52.893012 53.019695 217.742053</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="374">137.016853 37.166863 37.166723 37.166822 29.116601 29.117011 29.117742 22.044101 22.044070 22.048874 15.964646 15.956580 15.955460 15.956654 15.955590 15.954652 15.958239 15.952950 15.952313 15.959567 15.953009 15.958187 15.957227 15.957992 15.955287 15.955960 15.955814 15.955751 15.955633 15.956491 15.954494 15.956528 21.398402 20.479653 20.496916 20.498345 3.291685 3.868222 3.870464 2.507016 2.536332 2.423682 2.123648 1.765588 2.026627 2.026213 2.285278 1.493386 1.822621 1.583679 1.943704 2.063149 1.531289 1.586423 1.606729 1.939568 1.908277 1.741500 1.602488 1.949520 1.408178 1.714674 1.791163 1.602181 2.735069 2.095173 1.891951 1.739294 1.537890 1.443372 1.586673 1.672769 1.020763 1.754516 1.180699 1.210993 1.538229 1.583325 1.238183 1.359071 3.050130 2.454135 2.672254 1.505040 1.402709 1.418677 1.297399 2.919957 1.653076 1.725981 1.740333 2.970494 2.293433 1.233174 3.516208 1.763643 1.394325 1.317973 1.423086 1.426758 2.109782 1.392677 1.491651 1.522500 1.902631 1.506516 1.253907 1.585472 2.027314 1.634463 1.375933 1.643089 1.488115 1.688863 2.534690 1.540408 1.128671 1.891278 1.200921 1.984644 2.338168 1.661093 2.128245 1.987006 1.791219 2.733310 1.369170 1.394055 3.201681 2.100889 2.170485 3.950459 1.282579 2.102012 3.233355 1.354429 1.132063 1.565788 1.495881 1.913061 1.796633 1.865917 2.301767 1.339940 1.188220 1.640668 1.343264 1.293022 1.166591 1.352909 1.229074 1.208933 1.415521 1.733523 1.357319 1.438382 1.525391 1.613215 1.383512 1.490598 1.687424 1.434720 1.748892 1.467049 1.603599 1.394755 1.472815 1.428262 1.215505 1.152957 1.368814 1.908900 1.620497 1.524340 1.335191 1.683182 1.439135 1.508000 1.830346 1.404751 1.614559 1.483246 1.486745 1.332723 1.812832 1.597643 1.570744 1.640377 1.553367 1.361841 1.889788 1.828335 1.474347 1.454233 1.761743 1.471348 1.547141 1.853123 1.501055 1.652268 1.881442 1.889549 2.304728 1.692694 1.974615 1.818572 1.948453 1.854551 1.813347 1.660483 1.733400 2.267181 2.551831 1.938443 1.785986 1.834050 1.951169 2.100081 2.018902 2.067996 2.002397 2.202466 1.861883 2.421031 2.426255 2.412731 2.176248 2.706193 2.060999 2.225501 1.933640 2.056417 1.730318 2.101632 2.183990 2.036824 2.771481 2.253310 2.342592 2.126248 2.098694 1.949206 2.762554 2.257940 2.249860 2.473011 2.106826 2.832190 2.437881 2.431728 2.778262 2.733729 2.291869 2.398844 2.987032 2.721957 2.555997 2.372058 2.788577 2.768150 2.294711 2.632433 3.250786 2.865769 2.529160 2.595823 2.587440 2.693112 2.543932 2.708077 2.950413 2.561156 2.529500 3.296231 2.675588 2.920823 2.840147 2.764847 2.867199 2.875071 2.889245 2.937505 2.847742 3.426572 2.952726 2.772366 2.856752 2.821729 2.885603 2.989403 2.875688 2.986489 2.867780 2.868091 2.802340 2.868574 2.774583 2.952640 2.802734 3.373863 2.963517 2.798880 2.895317 3.055107 2.964790 2.775840 2.957401 2.856645 2.830294 2.668947 2.846300 2.686022 3.052721 3.275470 3.365609 2.946840 3.163100 3.034366 2.918456 2.696723 3.156230 2.781879 2.988425 3.097942 3.079265 3.416997 3.273334 3.389390 2.963089 2.906732 3.721545 4.046610 5.011447 5.150542 6.295267 5.371632 6.313429 6.452765 16.516024 16.578923 16.511274 34.884432 57.405943 57.410276 57.407372 57.381932 57.395036 57.408702 57.407955 57.411606 57.406255 57.407084 57.407329 57.399314 57.405954 57.403190 57.378482 57.393794 57.383441 57.392257 57.396147 57.397463 57.384981 57.381267 80.072639 80.071751 80.074112 105.844611 105.841428 105.843263 135.443087 135.438683 135.433424 561.990440</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.991201636547D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23706.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T00:09:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="374">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="374">0.74382 1.22403 0.97463 1.00934 1.08936 0.92778 1.79094 1.79627 1.80152 0.22766 0.22730 0.22747 0.77989 0.84683 0.90746 0.67751 0.79633 0.93052 1.13096 0.86127 1.02798 0.89978 1.33064 1.21484 1.39690 0.43579 0.36169 0.48780 1.13099 0.86125 1.03157 0.90185 1.41671 1.29027 1.22427 0.48596 0.41040 0.36934 1.13099 0.86125 1.03154 0.90184 1.34367 1.35125 1.23651 0.44176 0.45023 0.37349 1.13244 0.85923 0.96978 0.84919 1.30050 1.05343 1.05313 0.43349 0.28822 0.28865 1.13213 0.85961 0.92723 0.89050 1.17197 1.27757 1.04608 0.33471 0.39734 0.23638 1.13249 0.85916 0.97783 0.85025 1.20262 1.17491 1.01476 0.32283 0.29047 0.34905 1.15940 0.83081 0.83504 0.74901 1.10305 1.00525 0.91309 0.26552 0.14488 0.02259 1.15915 0.83111 0.82550 0.70708 0.97810 1.07764 1.06733 0.12241 0.31223 0.27946 1.15910 0.83113 0.82305 0.74909 1.01437 0.98680 1.13398 0.20363 0.12143 0.45713 1.17428 0.81415 0.73112 0.55692 0.78546 0.93300 0.90611 -0.00296 0.14822 0.02586 1.17424 0.81412 0.72409 0.63157 0.91643 0.87199 0.89649 0.16022 0.08229 0.16823 1.17423 0.81414 0.72205 0.64154 0.92663 0.88278 0.87902 0.18052 0.12127 0.12150 1.17426 0.81414 0.72963 0.63317 0.90875 0.91180 0.84297 0.17669 0.13024 0.08732 1.17428 0.81418 0.73231 0.61512 0.89116 0.88615 0.87719 0.19046 0.07878 0.14599 1.17424 0.81407 0.72941 0.69544 0.91463 0.83975 0.92392 0.15547 0.11080 0.17158 1.17436 0.81389 0.76007 0.35277 0.91655 0.81581 0.87245 -0.19303 0.04977 -0.07327 1.17440 0.81392 0.78551 0.25393 0.89634 0.82492 0.81801 0.12020 0.12970 0.10784 1.17425 0.81373 0.75325 0.43093 0.92111 0.91971 0.80981 -0.03561 -0.18549 0.19286 1.17436 0.81400 0.75429 0.53129 0.92448 0.81735 0.89063 0.04297 0.22933 0.23735 1.17435 0.81400 0.75343 0.52582 0.94092 0.81845 0.87770 0.19791 0.18661 0.13104 1.17433 0.81375 0.76538 0.32507 0.84579 0.90148 0.82982 0.02761 -0.03421 0.19234 1.17438 0.81411 0.75622 0.50527 0.94310 0.80919 0.87316 0.13586 0.16324 0.06065 1.17438 0.81410 0.75527 0.50747 0.92361 0.81514 0.88731 -0.04348 0.21766 0.19756 1.17433 0.81393 0.75062 0.54327 0.89440 0.96062 0.78131 0.05298 0.19641 0.20231 1.17438 0.81414 0.75563 0.51675 0.93633 0.81284 0.87644 0.08763 0.17536 0.09418 1.17425 0.81390 0.74810 0.56926 0.90000 0.97744 0.79075 0.06190 0.20376 0.22401 1.17425 0.81387 0.73247 0.74186 0.85773 0.89544 0.87627 0.14411 0.06228 0.24929 1.17427 0.81397 0.76472 0.21626 0.85642 0.91786 0.84747 -0.12500 -0.38910 0.15017 1.17430 0.81431 0.74827 0.67772 0.97755 0.97857 0.70538 0.20336 0.19185 0.05945 1.17436 0.81422 0.79307 0.20622 0.89383 0.85818 0.80318 0.07337 0.11399 0.15114 1.17466 0.81377 0.82651 0.25333 0.91430 0.72566 0.73126 0.10960 0.08706 0.07569 0.51826 0.20933 0.51520 0.26277 0.51643 0.26388 0.51611 0.26956 0.51427 0.26300 0.51918 0.28072 0.52183 0.23129 0.52299 0.30830 0.52014 0.24887 0.51964 0.27739 0.51909 0.26763 0.49630 0.18576 0.52060 0.24086 0.52201 0.22924 0.52088 0.24904 0.52118 0.24831 0.51150 0.20391 0.52061 0.24612 0.50512 0.16375 0.48512 0.16306 0.51732 0.24542 0.51810 0.25326 0.51663 0.24828</matrix>
                  </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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl F F F O O O N N N C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">0.021336 -0.147654 -0.122607 -0.122527 -0.228062 -0.273528 -0.174380 -0.028637 -0.360024 -0.479702 -0.072168 -0.439670 -0.463692 -0.408983 -0.405605 -0.529312 0.510640 0.075226 0.205452 -0.416056 -0.420237 0.158647 -0.235177 -0.249000 -0.370175 -0.243678 -0.463375 -0.547581 0.772974 -0.530761 0.118431 0.288144 0.272409 0.222026 0.219683 0.214332 0.222722 0.200101 0.246880 0.168707 0.230995 0.202974 0.213287 0.317941 0.238541 0.248751 0.230083 0.230510 0.284590 0.233270 0.331130 0.351823 0.237256 0.228641 0.235089</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
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                               delimiter="|"
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                        id="a4"
                        x3="7.40840493"
                        y3="-2.65882519"
                        z3="-1.4356265"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.13648602"
                        y3="3.4377952"
                        z3="-0.7673553"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.72596338"
                        y3="-0.29819661"
                        z3="1.10786276"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.222315"
                        y3="-2.0758566"
                        z3="0.42989438"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.2945298"
                        y3="0.21243281"
                        z3="0.72688316"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.95083206"
                        y3="1.74582668"
                        z3="0.60404024"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.28137326"
                        y3="-0.04457199"
                        z3="-0.78997491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27750892"
                        y3="2.37753388"
                        z3="0.77225485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.19685327"
                        y3="2.11689506"
                        z3="-0.45190655"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.95452087"
                        y3="1.83914476"
                        z3="2.05324789"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.63170106"
                        y3="0.64266746"
                        z3="-0.53239905"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.40320625"
                        y3="0.36960432"
                        z3="1.89712008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.87403334"
                        y3="-1.1472984"
                        z3="0.63005454"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.09139025"
                        y3="-1.21870203"
                        z3="-0.28883294"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0324855"
                        y3="2.32801842"
                        z3="-0.15885478"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.36304787"
                        y3="1.6038856"
                        z3="-0.24957358"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.03606133"
                        y3="-0.1618068"
                        z3="-0.31358154"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.32389897"
                        y3="-2.36340229"
                        z3="-1.08987413"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.71254432"
                        y3="0.35349425"
                        z3="0.34777994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.19284963"
                        y3="-0.25156614"
                        z3="-1.11838286"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.48394618"
                        y3="-2.45869378"
                        z3="-1.8933402"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.35388127"
                        y3="2.26058234"
                        z3="-1.01816983"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.42360098"
                        y3="-1.40259141"
                        z3="-1.9090895"/>
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                        id="a27"
                        x3="2.99745389"
                        y3="-0.20783707"
                        z3="0.18242263"/>
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                        id="a28"
                        x3="3.6245688"
                        y3="1.70875863"
                        z3="-1.18329652"/>
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                        id="a29"
                        x3="3.97462472"
                        y3="0.46758842"
                        z3="-0.58894227"/>
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                        id="a30"
                        x3="1.04748736"
                        y3="-1.59149201"
                        z3="1.73038258"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.79789504"
                        y3="-1.22075916"
                        z3="-0.29447019"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.27634656"
                        y3="-1.46213957"
                        z3="-0.71618701"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.10453016"
                        y3="3.46629953"
                        z3="0.85470356"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.09612493"
                        y3="2.75432984"
                        z3="-0.35351925"/>
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                        id="a35"
                        x3="-2.66960167"
                        y3="2.41556023"
                        z3="-1.375045"/>
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                        id="a36"
                        x3="-2.27335391"
                        y3="1.93810079"
                        z3="2.9199316"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.85023152"
                        y3="2.45485377"
                        z3="2.2539568"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.73919604"
                        y3="-0.00063481"
                        z3="-0.75220435"/>
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                        id="a39"
                        x3="-4.34478733"
                        y3="0.50591016"
                        z3="-1.3641734"/>
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                        id="a40"
                        x3="-2.50059112"
                        y3="-0.30004175"
                        z3="1.81997593"/>
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                        id="a41"
                        x3="-3.95183713"
                        y3="0.05313219"
                        z3="2.80415469"/>
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                        id="a42"
                        x3="-4.1176775"
                        y3="-1.90393045"
                        z3="0.2953469"/>
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                        id="a43"
                        x3="-5.18051004"
                        y3="-1.44355532"
                        z3="1.65436966"/>
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                        id="a44"
                        x3="-0.73909811"
                        y3="0.84580611"
                        z3="1.0504719"/>
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                        id="a45"
                        x3="-6.83763433"
                        y3="0.72750147"
                        z3="0.29504291"/>
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                        id="a46"
                        x3="-5.5938429"
                        y3="-3.18315838"
                        z3="-1.08738979"/>
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                        id="a47"
                        x3="-8.91467678"
                        y3="0.57335234"
                        z3="-1.13032008"/>
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                        id="a48"
                        x3="-7.65027565"
                        y3="-3.3501768"
                        z3="-2.50892138"/>
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                        id="a49"
                        x3="2.06982185"
                        y3="3.2160185"
                        z3="-1.47126909"/>
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                        id="a50"
                        x3="-9.32137451"
                        y3="-1.47283057"
                        z3="-2.53366204"/>
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                        id="a51"
                        x3="3.27236814"
                        y3="-1.16035454"
                        z3="0.63623038"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.89622239"
                        y3="0.54103987"
                        z3="-1.37239279"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.30531829"
                        y3="-2.34434471"
                        z3="0.96358774"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.87758744"
                        y3="-1.48623888"
                        z3="2.45218008"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.12867281"
                        y3="-1.8896292"
                        z3="2.25583566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.7019095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23ClF3N3O3/c1-32-19-12-18(28-21(31)22(24,25)26)17(23)11-16(19)20(30)27-15-7-9-29(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,27-28H,7-10,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,23,24,20,21,12,13,14,15,25,27,16,17,11,19,28,29,22,18,31,32,1,2,3,4,9,10,8,5,7,6/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,30.1,31.1/rA:55ClFFFO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s11;s8s12;s8s13;s8;s16;s5s9;s18;s17;s17;s6s19;s20;s21;s19;s23s24;s22;s1s25;s10s27s28;s6;s7s10;s2s3s4s31;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s9;s20;s21;s23;s24;s25;s26;s27;s10;s30;s30;s30;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23ClF3N3O3)]</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="Cl"
                        id="a1"
                        x3="4.8705"
                        y3="2.59982"
                        z3="-2.18524"/>
                  <atom elementType="F"
                        id="a2"
                        x3="7.79105"
                        y3="-0.42009"
                        z3="-1.54453"/>
                  <atom elementType="F"
                        id="a3"
                        x3="8.11513"
                        y3="-1.54402"
                        z3="0.40559"/>
                  <atom elementType="F"
                        id="a4"
                        x3="7.40841"
                        y3="-2.65883"
                        z3="-1.43563"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.13649"
                        y3="3.4378"
                        z3="-0.76736"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.72596"
                        y3="-0.2982"
                        z3="1.10786"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.22232"
                        y3="-2.07586"
                        z3="0.42989"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.29453"
                        y3="0.21243"
                        z3="0.72688"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.95083"
                        y3="1.74583"
                        z3="0.60404"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.28137"
                        y3="-0.04457"
                        z3="-0.78998"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27751"
                        y3="2.37753"
                        z3="0.77226"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.19685"
                        y3="2.11689"
                        z3="-0.45191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.95452"
                        y3="1.83915"
                        z3="2.05325"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6317"
                        y3="0.64267"
                        z3="-0.5324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.40321"
                        y3="0.3696"
                        z3="1.89712"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.87403"
                        y3="-1.1473"
                        z3="0.63006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.09139"
                        y3="-1.2187"
                        z3="-0.28883"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.03249"
                        y3="2.32802"
                        z3="-0.15886"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.36305"
                        y3="1.60389"
                        z3="-0.24957"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.03606"
                        y3="-0.16181"
                        z3="-0.31358"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.3239"
                        y3="-2.3634"
                        z3="-1.08987"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.71254"
                        y3="0.35349"
                        z3="0.34778"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.19285"
                        y3="-0.25157"
                        z3="-1.11838"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.48395"
                        y3="-2.45869"
                        z3="-1.89334"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.35388"
                        y3="2.26058"
                        z3="-1.01817"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.4236"
                        y3="-1.40259"
                        z3="-1.90909"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.99745"
                        y3="-0.20784"
                        z3="0.18242"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.62457"
                        y3="1.70876"
                        z3="-1.1833"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.97463"
                        y3="0.46759"
                        z3="-0.58894"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.04749"
                        y3="-1.59149"
                        z3="1.73038"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.7979"
                        y3="-1.22076"
                        z3="-0.29447"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.27635"
                        y3="-1.46214"
                        z3="-0.71619"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.10453"
                        y3="3.4663"
                        z3="0.8547"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.09612"
                        y3="2.75433"
                        z3="-0.35352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6696"
                        y3="2.41556"
                        z3="-1.37505"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.27335"
                        y3="1.9381"
                        z3="2.91993"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.85023"
                        y3="2.45485"
                        z3="2.25396"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.7392"
                        y3="-0.00064"
                        z3="-0.7522"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.34479"
                        y3="0.50591"
                        z3="-1.36417"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.50059"
                        y3="-0.30004"
                        z3="1.81998"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.95184"
                        y3="0.05313"
                        z3="2.80416"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.11768"
                        y3="-1.90393"
                        z3="0.29535"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.18051"
                        y3="-1.44356"
                        z3="1.65437"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.7391"
                        y3="0.84581"
                        z3="1.05047"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.83763"
                        y3="0.7275"
                        z3="0.29504"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.59384"
                        y3="-3.18316"
                        z3="-1.08739"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.91468"
                        y3="0.57335"
                        z3="-1.13032"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.65028"
                        y3="-3.35018"
                        z3="-2.50892"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.06982"
                        y3="3.21602"
                        z3="-1.47127"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.32137"
                        y3="-1.47283"
                        z3="-2.53366"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.27237"
                        y3="-1.16036"
                        z3="0.63623"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.89622"
                        y3="0.54104"
                        z3="-1.37239"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.30532"
                        y3="-2.34435"
                        z3="0.96359"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.87759"
                        y3="-1.48624"
                        z3="2.45218"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.12867"
                        y3="-1.88963"
                        z3="2.25584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 Cl 1 F 3 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.7019095999997</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/C22H23ClF3N3O3/c1-32-19-12-18(28-21(31)22(24,25)26)17(23)11-16(19)20(30)27-15-7-9-29(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,27-28H,7-10,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,23,24,20,21,12,13,14,15,25,27,16,17,11,19,28,29,22,18,31,32,1,2,3,4,9,10,8,5,7,6/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,30.1,31.1/rA:55ClFFFO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s11;s8s12;s8s13;s8;s16;s5s9;s18;s17;s17;s6s19;s20;s21;s19;s23s24;s22;s1s25;s10s27s28;s6;s7s10;s2s3s4s31;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s9;s20;s21;s23;s24;s25;s26;s27;s10;s30;s30;s30;/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-29786.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=000042490-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">000042490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000089 0.000022 0.077143 0.023070</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.323030e-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">3241.8832761715</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">374</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">374</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H23ClF3N3O3</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="Cl"
                                 id="a1"
                                 x3="4.631627"
                                 y3="2.49281"
                                 z3="-1.641508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.522131"
                                 y3="-0.561387"
                                 z3="-1.027687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.776791"
                                 y3="-1.766505"
                                 z3="0.883877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="7.13128"
                                 y3="-2.801349"
                                 z3="-1.025247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.419269"
                                 y3="3.288802"
                                 z3="-0.361905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.370518"
                                 y3="-0.524893"
                                 z3="1.384481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.883731"
                                 y3="-2.28869"
                                 z3="0.787131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.632873"
                                 y3="0.018821"
                                 z3="0.853742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.283716"
                                 y3="1.544198"
                                 z3="0.909207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.988853"
                                 y3="-0.208697"
                                 z3="-0.344356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.614052"
                                 y3="2.173043"
                                 z3="1.058145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.491421"
                                 y3="1.966734"
                                 z3="-0.206512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.335723"
                                 y3="1.584286"
                                 z3="2.29172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.926348"
                                 y3="0.498665"
                                 z3="-0.363142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.781876"
                                 y3="0.124092"
                                 z3="2.059286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.21157"
                                 y3="-1.333661"
                                 z3="0.680624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.396847"
                                 y3="-1.362533"
                                 z3="-0.281507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.273594"
                                 y3="2.154113"
                                 z3="0.20527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.057772"
                                 y3="1.429689"
                                 z3="0.129999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.337892"
                                 y3="-0.302199"
                                 z3="-0.294491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.604153"
                                 y3="-2.472136"
                                 z3="-1.137001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.383951"
                                 y3="0.154333"
                                 z3="0.686358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.466588"
                                 y3="-0.354363"
                                 z3="-1.141395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.736163"
                                 y3="-2.529873"
                                 z3="-1.982914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.075757"
                                 y3="2.114254"
                                 z3="-0.57627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.672505"
                                 y3="-1.470721"
                                 z3="-1.986772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.672594"
                                 y3="-0.404169"
                                 z3="0.541777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.350198"
                                 y3="1.565292"
                                 z3="-0.720712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.677059"
                                 y3="0.299272"
                                 z3="-0.166945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.667788"
                                 y3="-1.844061"
                                 z3="1.963226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.485608"
                                 y3="-1.406269"
                                 z3="0.1191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.977142"
                                 y3="-1.635131"
                                 z3="-0.26153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.441715"
                                 y3="3.256827"
                                 z3="1.191727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.392197"
                                 y3="2.602697"
                                 z3="-0.112455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.932197"
                                 y3="2.301635"
                                 z3="-1.097853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.684471"
                                 y3="1.644745"
                                 z3="3.184545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.236495"
                                 y3="2.194278"
                                 z3="2.487167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.028184"
                                 y3="-0.138091"
                                 z3="-0.578916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.610777"
                                 y3="0.3991"
                                 z3="-1.223774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.878555"
                                 y3="-0.544949"
                                 z3="1.985214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.361952"
                                 y3="-0.227857"
                                 z3="2.933075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.445773"
                                 y3="-2.078395"
                                 z3="0.340741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.553614"
                                 y3="-1.671139"
                                 z3="1.68064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.089307"
                                 y3="0.625664"
                                 z3="1.324746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.158585"
                                 y3="0.560349"
                                 z3="0.357067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.876335"
                                 y3="-3.293856"
                                 z3="-1.14371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.185847"
                                 y3="0.472878"
                                 z3="-1.14363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.883157"
                                 y3="-3.394418"
                                 z3="-2.640411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.80941"
                                 y3="3.088686"
                                 z3="-0.998631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.548478"
                                 y3="-1.511785"
                                 z3="-2.644045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.929783"
                                 y3="-1.375683"
                                 z3="0.964653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.624542"
                                 y3="0.398437"
                                 z3="-0.880528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.950181"
                                 y3="-2.56531"
                                 z3="1.175004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.472867"
                                 y3="-1.771816"
                                 z3="2.716727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.269129"
                                 y3="-2.160532"
                                 z3="2.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 Cl 1 F 3 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.7019095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23ClF3N3O3/c1-32-19-12-18(28-21(31)22(24,25)26)17(23)11-16(19)20(30)27-15-7-9-29(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,27-28H,7-10,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,26,23,24,20,21,12,13,14,15,25,27,16,17,11,19,28,29,22,18,31,32,1,2,3,4,9,10,8,5,7,6/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,30.1,31.1/rA:55ClFFFO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s11;s8s12;s8s13;s8;s16;s5s9;s18;s17;s17;s6s19;s20;s21;s19;s23s24;s22;s1s25;s10s27s28;s6;s7s10;s2s3s4s31;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s9;s20;s21;s23;s24;s25;s26;s27;s10;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2457565 0.0396425 0.0372444</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= 29403 NPrTT= 150071 LenC2= 20783 LenP2D= 61964.</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= 374 RedAO= T EigKep= 2.72D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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= 334 334 334 334 334 MxSgAt= 55 MxSgA2= 55.</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">-1999.13538162823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1997.05662445423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.078757174001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1998.64994563299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.593321178755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1998.01582084226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.634124790727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.67550155701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.659680714752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.68068614102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005184584006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.72484591994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044159778920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73186468161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007018761676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73338114556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001516463948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73353909857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157953006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73356251923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023420662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73358617833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023659103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73359247946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006301127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73334616273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000246316727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335637033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010207599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335331012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003060213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335691752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003607402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335706105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335706877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335706942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335706951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.73335706939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000111</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">-1999.73335707</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">1.991201875892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.117946003385e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.946641524716e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      443392 IEndB=      443392 NGot=   939524096 MDV=   939237595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939237595 LenY=   939097278</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 939523168 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 580000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 6.66D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 2.39D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 9.04D-01 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 8.23D-04 2.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 2.01D-07 4.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 2.19D-11 6.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 1.02D-14 1.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 802 with 168 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 296.71 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">403.052 -21.992 277.526 -3.432 -18.431 209.557</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">608.056 -65.764 576.598 -17.241 -76.098 387.897</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">PT11490.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T00:57:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-100.73462 -24.33593 -24.33049 -24.33042 -18.83409 -18.79741 -18.73050 -14.09599 -14.02040 -13.99562 -10.18043 -10.06679 -10.00660 -10.00501 -10.00356 -9.99214 -9.98017 -9.94740 -9.94102 -9.94038 -9.93960 -9.93069 -9.92929 -9.91693 -9.91348 -9.90642 -9.90513 -9.90483 -9.90482 -9.90474 -9.89933 -9.89158 -9.21347 -7.03910 -7.02568 -7.02510 -1.21884 -1.14240 -1.14104 -1.01118 -1.00679 -0.94408 -0.92197 -0.85520 -0.83918 -0.83375 -0.79225 -0.77475 -0.74549 -0.72513 -0.70927 -0.69953 -0.68835 -0.68619 -0.67188 -0.66541 -0.63606 -0.62083 -0.59535 -0.58400 -0.57335 -0.56605 -0.55676 -0.54659 -0.54442 -0.54275 -0.54036 -0.52254 -0.52161 -0.50436 -0.48904 -0.47338 -0.46066 -0.45888 -0.44707 -0.44554 -0.43384 -0.43245 -0.42377 -0.41808 -0.41696 -0.41600 -0.41312 -0.41144 -0.41052 -0.40315 -0.39973 -0.39392 -0.39369 -0.39240 -0.38882 -0.37851 -0.37756 -0.37125 -0.37042 -0.36775 -0.36277 -0.36029 -0.35766 -0.35219 -0.34638 -0.33862 -0.33538 -0.32712 -0.31644 -0.31401 -0.31334 -0.30619 -0.30241 -0.30035 -0.29659 -0.28736 -0.28376 -0.27908 -0.26378 -0.24645 -0.22493 -0.22344 -0.21882 -0.21524 -0.20728 -0.17268</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.11546 -0.06918 -0.06129 -0.04685 -0.03811 -0.03691 -0.00254 0.00536 0.00666 0.01927 0.05322 0.06216 0.06586 0.07436 0.08213 0.08953 0.09148 0.09405 0.09566 0.10324 0.10447 0.10795 0.10991 0.12042 0.12166 0.12799 0.13257 0.13761 0.14181 0.14272 0.14483 0.14630 0.15029 0.15510 0.15674 0.15934 0.16710 0.17020 0.17442 0.17592 0.17810 0.18231 0.18628 0.19116 0.19820 0.20168 0.20526 0.20909 0.21535 0.22050 0.22356 0.22794 0.23208 0.23566 0.24000 0.24271 0.24659 0.25158 0.25589 0.25980 0.26294 0.26875 0.27450 0.27874 0.28163 0.28602 0.28655 0.29129 0.29842 0.30316 0.30552 0.30790 0.31402 0.31825 0.32666 0.33076 0.33422 0.33962 0.34186 0.34426 0.34503 0.35004 0.35289 0.35524 0.35923 0.36686 0.36893 0.37361 0.37815 0.38450 0.39015 0.39810 0.39946 0.40301 0.40456 0.40860 0.41263 0.41615 0.42065 0.43316 0.43849 0.44266 0.44464 0.44656 0.44829 0.46677 0.47296 0.47476 0.48109 0.49708 0.50314 0.50594 0.51216 0.51562 0.52560 0.52857 0.53037 0.53991 0.54917 0.55952 0.57908 0.58514 0.59282 0.59563 0.60604 0.61941 0.62245 0.62543 0.63228 0.64445 0.66355 0.66614 0.67729 0.68000 0.68888 0.71062 0.72028 0.72433 0.73355 0.73670 0.74321 0.74747 0.75352 0.76676 0.78030 0.79519 0.79807 0.81283 0.81993 0.82396 0.84328 0.84959 0.85903 0.86801 0.87454 0.88152 0.90285 0.90802 0.91173 0.92025 0.93001 0.93490 0.94484 0.95077 0.95866 0.96626 0.97567 0.98863 0.99206 1.00309 1.00762 1.01120 1.02848 1.03580 1.03929 1.05005 1.05414 1.05493 1.06911 1.07021 1.07885 1.10131 1.11126 1.12846 1.13122 1.14022 1.14287 1.15174 1.16180 1.17390 1.17944 1.18260 1.19072 1.19215 1.22575 1.24466 1.25030 1.26086 1.31443 1.32795 1.34036 1.36076 1.36575 1.37805 1.39056 1.44946 1.47722 1.49294 1.50989 1.59708 1.66725 1.72975 1.75087 1.77046 1.82037 2.13034 5.84940 5.88582 5.90782 8.83538 22.21145 22.27905 22.32949 22.42165 22.48470 22.49145 22.50191 22.53752 22.55786 22.57779 22.58990 22.59455 22.59563 22.63169 22.65743 22.66755 22.66987 22.67637 22.69450 22.69778 22.76808 22.77859 31.44722 31.53183 31.54927 41.49864 41.52197 41.57748 52.87096 52.89302 53.01970 217.74205</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl F F F O O O N N N C C C C C C C 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 H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.035378 -0.171969 -0.135813 -0.135252 -0.295698 -0.337219 -0.209688 -0.079752 -0.424315 -0.443617 -0.064209 -0.433303 -0.460808 -0.384572 -0.384586 -0.476985 0.449719 0.156813 0.116892 -0.377172 -0.448347 0.292934 -0.227523 -0.220810 -0.349498 -0.245451 -0.474008 -0.465002 0.717813 -0.525597 0.141467 0.301289 0.269343 0.213232 0.240263 0.210224 0.216836 0.192827 0.239082 0.156906 0.221653 0.191465 0.219436 0.371530 0.263613 0.230305 0.224914 0.224512 0.311192 0.227598 0.320086 0.357084 0.241727 0.242145 0.243672</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="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">Cl F F F O O O N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.035378 -0.171969 -0.135813 -0.135252 -0.295698 -0.337219 -0.209688 -0.079752 -0.052785 -0.086533 0.205134 0.020192 -0.033748 0.047337 -0.006028 -0.066084 0.449719 0.156813 0.116892 -0.113559 -0.218042 0.292934 -0.002610 0.003702 -0.038306 -0.017853 -0.153922 -0.465002 0.717813 0.201946 0.141467 0.301289</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">-1.04363247e+00 -9.56908620e-01 8.91291147e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.03052439e+02 -2.19915281e+01 2.77525515e+02 -3.43179623e+00 -1.84312184e+01 2.09556788e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3269 -3.5946 0.0016 0.0018 0.0020 2.2894 8.0370 10.2306 22.4637</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">7.3734 10.1620 22.4235 25.2026 28.9627 40.0720 45.9614 52.3584 58.9468 66.1283 81.6182 91.0648 113.3444 127.9138 153.2569 164.7705 168.2965 193.3262 205.0645 207.5554 208.7447 236.0984 238.5678 248.5092 265.9214 296.9739 303.2328 308.0845 321.2609 330.3718 352.8937 367.5222 381.0709 393.2133 401.8621 405.6976 419.2580 442.8942 445.0787 461.3688 464.7594 485.1023 501.5828 532.1407 586.9240 596.6691 599.7015 616.3844 628.1372 631.9505 662.7732 676.8041 696.2469 700.8439 703.2605 705.6314 730.1604 738.1721 759.4459 771.1605 784.1674 801.4425 805.5166 817.0673 854.5768 860.7918 881.1687 895.7920 902.9195 921.0803 942.9183 943.8274 967.6772 982.8474 986.5170 989.9187 994.7062 1003.8840 1009.1630 1013.6495 1025.9856 1027.1906 1037.4996 1051.8787 1076.1371 1089.7449 1096.1499 1099.9394 1113.0450 1116.4182 1135.1214 1145.0438 1157.1244 1170.2314 1174.8723 1180.6356 1184.1134 1190.0783 1211.0722 1229.4231 1235.9333 1251.9102 1253.6341 1268.7918 1279.1945 1293.6840 1304.6318 1311.9359 1332.1511 1341.1471 1344.1530 1358.7212 1369.5391 1381.1077 1381.7849 1397.3486 1398.9799 1440.5345 1443.4960 1445.4409 1456.2584 1459.6082 1462.9434 1469.0264 1471.2630 1476.1094 1479.9963 1482.8021 1505.6531 1518.2879 1572.3988 1594.6446 1596.6070 1614.3423 1617.8138 1639.1932 2781.8465 2835.1875 2846.4173 2982.6857 2982.7911 2997.3737 3001.4190 3020.5048 3027.9349 3047.6998 3063.5745 3072.3989 3081.6599 3110.5837 3122.9004 3133.4967 3135.6344 3147.1344 3157.6080 3161.6154 3193.8205 3433.1760 3444.9851</array>
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         </module>
      </module>
   </module>
</module>
