<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-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="Si"
                        id="a1"
                        x3="2.3493"
                        y3="0.0221"
                        z3="0.0693"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.5843"
                        y3="0.0405"
                        z3="-1.0666"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5257"
                        y3="-1.3204"
                        z3="1.0588"/>
                  <atom elementType="O" id="a4" x3="2.4619" y3="1.4083" z3="1.0075"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.9886"
                        y3="-0.1539"
                        z3="0.1641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6924"
                        y3="-0.0224"
                        z3="-0.8151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5398"
                        y3="-0.0426"
                        z3="0.0973"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8293"
                        y3="-0.1271"
                        z3="-0.7199"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.2227"
                        y3="-0.2591"
                        z3="-0.6013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.9348"
                        y3="0.0745"
                        z3="-0.6270"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4887"
                        y3="-2.6210"
                        z3="0.4891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3720"
                        y3="2.6825"
                        z3="0.3864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.4245"
                        y3="-0.2960"
                        z3="0.2919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.4042"
                        y3="0.6146"
                        z3="0.2654"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.6332"
                        y3="0.8459"
                        z3="-1.4820"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6772"
                        y3="-0.9088"
                        z3="-1.4605"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5549"
                        y3="0.8610"
                        z3="0.7212"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4841"
                        y3="-0.8995"
                        z3="0.7818"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8877"
                        y3="0.7339"
                        z3="-1.3971"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8052"
                        y3="-1.0365"
                        z3="-1.3326"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0031"
                        y3="0.7009"
                        z3="0.7209"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2190"
                        y3="-1.1840"
                        z3="-1.1909"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.3012"
                        y3="0.5768"
                        z3="-1.3078"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.5793"
                        y3="0.0825"
                        z3="-1.5114"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1420"
                        y3="0.9821"
                        z3="-0.0496"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1826"
                        y3="-0.8142"
                        z3="-0.0364"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.5055"
                        y3="-2.8341"
                        z3="0.0559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2717"
                        y3="-2.7495"
                        z3="-0.2664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.6688"
                        y3="-3.3465"
                        z3="1.2883"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.5200"
                        y3="3.4458"
                        z3="1.1565"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1503"
                        y3="2.8144"
                        z3="-0.3731"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.3815"
                        y3="2.8376"
                        z3="-0.0548"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.5014"
                        y3="-1.1206"
                        z3="0.9964"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.2515"
                        y3="0.5290"
                        z3="0.9371"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.3803"
                        y3="1.4551"
                        z3="-0.4192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
               </bondArray>
               <formula concise="C 9 H 21 N 1 O 3 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.18669999999992</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/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/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-26214.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=000169237.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">000169237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">28 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 4 6 10 11 12 8 9 21 7 15 16 8 17 18 19 20 13 22 23 24 25 26 27 28 29 30 31 32 14 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.678 1.6771 1.6776 1.8787 1.4207 1.4204 1.4204 1.4581 1.456 1.0203 1.5334 1.0965 1.0966 1.529 1.0982 1.0981 1.097 1.0968 1.4978 1.0969 1.0973 1.0944 1.0955 1.0954 1.0953 1.0956 1.0943 1.0943 1.0954 1.0954 1.3378 1.0873 1.0846 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 7 7 15 6 6 6 8 8 17 5 5 5 7 7 19 5 5 5 13 13 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 9 9 14 13 13 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 6 4 6 6 10 11 12 9 21 21 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">109.315 108.6691 109.3105 108.9306 110.5828 110.0007 119.369 119.5781 119.5024 110.8865 109.0723 109.5958 115.3993 108.3723 107.9652 109.2059 109.1732 106.344 111.1265 109.7712 109.9023 109.7263 109.4391 106.7762 110.3357 110.2651 109.9315 109.3583 109.0177 107.884 111.6156 109.9162 110.1249 107.6068 110.2013 107.2479 108.0566 111.2678 111.2509 107.9694 107.9637 110.1928 111.1099 111.4294 108.0505 110.2406 107.9139 107.9526 108.0255 111.4832 111.1245 107.9286 107.8773 110.2527 123.9871 117.5045 118.5066 120.404 121.6005 117.9955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 9 9 9 21 21 21 8 8 8 21 21 21 1 1 1 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 22 22 23 23 9 9 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">10 10 10 11 11 11 12 12 12 7 15 16 7 15 16 7 15 16 24 25 26 27 28 29 30 31 32 7 19 20 7 19 20 13 22 23 13 22 23 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 14 33 14 33 14 33 34 35 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-58.8341 59.9355 179.998 -60.3868 -178.9937 60.0059 59.6281 178.6392 -60.0048 179.999 -57.2207 57.5763 59.6036 -177.616 -62.819 -60.7592 62.0211 176.8181 -179.9557 -61.5899 61.6952 -64.4593 58.9021 177.3377 -177.1079 -58.6859 64.7405 -178.9554 60.1358 -58.6867 60.2639 -60.645 -179.4674 179.6686 60.3526 -57.5936 -59.8609 -179.177 62.8768 -178.0394 60.3994 -56.7513 59.6245 -61.9367 -179.0874 -56.2637 -177.8249 65.0244 179.6356 -58.9157 58.8192 -58.777 62.6717 -179.5934 58.0765 179.5252 -62.7399 119.1963 -61.2997 -120.1286 59.3755 -3.4978 176.0063 179.7571 -0.2887 0.2577 -179.7881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 7421 LenP2D= 23173.</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= 190 RedAO= T EigKep= 3.15D-03 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 24 out of a maximum of 171</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="99">0.00029 0.00105 0.00120 0.00273 0.00323 0.00406 0.00476 0.00782 0.00950 0.01677 0.01755 0.02069 0.02505 0.02901 0.03139 0.03289 0.03578 0.03664 0.04413 0.04816 0.04885 0.05247 0.05583 0.06543 0.06701 0.07767 0.08306 0.08389 0.09181 0.09734 0.09982 0.10004 0.10105 0.10523 0.10530 0.10539 0.11887 0.12178 0.12287 0.12661 0.12757 0.13287 0.13475 0.14853 0.15865 0.15946 0.15982 0.15997 0.16000 0.16004 0.16006 0.16018 0.16035 0.16179 0.16527 0.16990 0.19609 0.20828 0.21279 0.21968 0.22016 0.22179 0.22565 0.23768 0.24035 0.25016 0.29484 0.29710 0.32621 0.33888 0.33910 0.33983 0.34011 0.34045 0.34057 0.34078 0.34095 0.34168 0.34186 0.34191 0.34194 0.34202 0.34311 0.34315 0.34320 0.34957 0.35312 0.35452 0.35979 0.36135 0.36958 0.38371 0.38648 0.39032 0.42198 0.42381 0.43028 0.44454 0.58446</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.42865880D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00113027 0.00000113 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000103 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">3.26051 3.24968 3.25080 3.57603 2.76354 2.75480 2.75390 2.79198 2.79856 1.94554 2.92936 2.09477 2.09378 2.91379 2.09710 2.09171 2.11915 2.09605 2.86137 2.09870 2.11395 2.08324 2.09298 2.09252 2.09687 2.09409 2.08283 2.08302 2.09494 2.09661 2.56345 2.07776 2.07078 2.07412 1.94908 1.94287 1.84710 1.76839 1.98637 1.97316 2.19019 2.19403 2.19185 2.00990 1.95180 1.94232 1.98126 1.88068 1.89661 1.92488 1.92592 1.84922 1.95837 1.91344 1.93432 1.91007 1.89274 1.85169 1.93563 1.97334 1.88454 1.90160 1.90897 1.85736 1.93116 1.86856 1.98331 1.90393 1.91398 1.85968 1.86661 1.93799 1.94604 1.90568 1.91062 1.89640 1.95636 1.94594 1.86230 1.89859 1.89680 1.90246 1.86257 1.95427 1.94840 1.90348 1.89855 1.89534 2.17688 2.00639 2.09990 2.12321 2.12210 2.03787 -0.87310 1.08950 -3.04342 -1.34599 2.86742 0.74406 0.82182 2.89606 -1.25458 -3.10404 -0.96708 1.02923 1.03229 -3.11393 -1.11762 -0.97305 1.16391 -3.12296 2.92904 -1.27660 0.84091 -0.88782 1.24543 -2.96228 -3.01733 -0.93573 1.19358 -3.11314 1.02820 -1.02187 0.93023 -1.21161 3.02150 3.04526 0.97247 -1.07586 -0.99339 -3.06619 1.16867 3.08378 0.95759 -1.08065 0.97146 -1.15472 3.09022 -1.06565 3.09135 1.05311 3.12505 -0.97527 1.04843 -1.03003 1.15283 -3.10665 0.98261 -3.11771 -1.09401 2.22394 -0.90982 -2.00803 1.14139 0.02257 -3.11119 3.13040 -0.00729 -0.01942 3.12608</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">-0.00003 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">-0.00008 -0.00010 -0.00002 0.00000 0.00004 -0.00013 -0.00004 0.00007 0.00010 0.00003 0.00008 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00016 -0.00005 0.00022 0.00000 -0.00028 -0.00006 0.00007 0.00039 0.00015 -0.00010 -0.00011 -0.00011 -0.00027 0.00014 0.00012 0.00004 -0.00006 0.00007 0.00003 0.00001 -0.00006 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00006 -0.00007 0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00007 -0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00008 0.00014 0.00018 -0.00057 -0.00058 -0.00036 -0.00107 -0.00091 -0.00127 0.00109 0.00106 0.00127 0.00091 0.00088 0.00108 0.00114 0.00110 0.00131 0.00020 0.00019 0.00022 0.00155 0.00151 0.00150 0.00119 0.00121 0.00119 0.00017 0.00018 0.00019 0.00050 0.00052 0.00053 0.00012 0.00012 0.00011 -0.00021 -0.00021 -0.00022 -0.00032 -0.00038 -0.00037 -0.00033 -0.00039 -0.00038 -0.00040 -0.00046 -0.00045 -0.00031 -0.00034 -0.00029 -0.00026 -0.00029 -0.00024 -0.00023 -0.00026 -0.00021 0.00082 0.00059 0.00081 0.00059 0.00085 0.00063 -0.00032 -0.00005 -0.00009 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">-0.00003 -0.00005 -0.00004 0.00002 0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00007 0.00008 -0.00001 -0.00005 0.00016 0.00010 0.00015 -0.00002 0.00001 -0.00005 0.00004 -0.00003 -0.00004 0.00005 0.00000 -0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00006 -0.00007 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00005 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00047 -0.00034 -0.00042 0.00124 0.00113 0.00115 0.00047 0.00055 0.00056 -0.00041 -0.00034 -0.00040 -0.00037 -0.00029 -0.00036 -0.00043 -0.00036 -0.00042 0.00209 0.00215 0.00215 0.00002 -0.00001 0.00000 0.00057 0.00060 0.00057 0.00011 0.00009 0.00007 0.00019 0.00016 0.00015 0.00024 0.00026 0.00026 0.00019 0.00022 0.00021 0.00022 0.00021 0.00021 0.00019 0.00019 0.00019 0.00019 0.00018 0.00018 -0.00015 -0.00013 -0.00011 -0.00011 -0.00009 -0.00007 -0.00013 -0.00011 -0.00010 -0.00030 -0.00013 -0.00033 -0.00016 -0.00030 -0.00013 0.00028 -0.00004 0.00010 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">-0.00012 -0.00015 -0.00006 0.00002 0.00007 -0.00018 -0.00007 0.00008 0.00011 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00017 0.00000 0.00015 0.00008 -0.00029 -0.00012 0.00024 0.00050 0.00030 -0.00012 -0.00010 -0.00015 -0.00023 0.00010 0.00008 0.00009 -0.00006 0.00004 0.00007 0.00003 -0.00009 0.00000 -0.00003 0.00002 -0.00005 0.00000 -0.00004 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00005 0.00004 -0.00006 0.00005 -0.00009 0.00004 0.00001 0.00005 0.00008 -0.00009 0.00011 -0.00005 -0.00003 -0.00001 0.00006 0.00007 -0.00010 -0.00002 0.00000 -0.00001 0.00007 -0.00004 -0.00004 -0.00004 0.00004 -0.00001 -0.00039 -0.00019 -0.00024 0.00067 0.00055 0.00078 -0.00060 -0.00036 -0.00071 0.00068 0.00072 0.00086 0.00055 0.00058 0.00073 0.00071 0.00075 0.00089 0.00229 0.00233 0.00237 0.00157 0.00150 0.00149 0.00176 0.00181 0.00177 0.00028 0.00027 0.00026 0.00069 0.00068 0.00067 0.00036 0.00039 0.00037 -0.00003 0.00000 -0.00001 -0.00010 -0.00017 -0.00016 -0.00014 -0.00021 -0.00020 -0.00021 -0.00028 -0.00026 -0.00046 -0.00046 -0.00040 -0.00037 -0.00038 -0.00031 -0.00037 -0.00038 -0.00031 0.00052 0.00047 0.00048 0.00043 0.00055 0.00050 -0.00004 -0.00008 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">3.26039 3.24952 3.25073 3.57605 2.76361 2.75462 2.75382 2.79206 2.79866 1.94558 2.92939 2.09475 2.09377 2.91378 2.09709 2.09170 2.11913 2.09604 2.86134 2.09869 2.11393 2.08323 2.09296 2.09249 2.09689 2.09408 2.08285 2.08302 2.09494 2.09659 2.56344 2.07777 2.07078 2.07411 1.94924 1.94287 1.84724 1.76848 1.98609 1.97304 2.19042 2.19453 2.19215 2.00978 1.95170 1.94217 1.98103 1.88079 1.89669 1.92497 1.92585 1.84926 1.95844 1.91348 1.93423 1.91007 1.89270 1.85171 1.93558 1.97333 1.88451 1.90164 1.90900 1.85738 1.93113 1.86854 1.98327 1.90393 1.91404 1.85972 1.86656 1.93805 1.94595 1.90571 1.91063 1.89645 1.95644 1.94585 1.86240 1.89853 1.89677 1.90244 1.86264 1.95434 1.94830 1.90346 1.89855 1.89532 2.17695 2.00635 2.09986 2.12317 2.12215 2.03786 -0.87350 1.08930 -3.04366 -1.34532 2.86797 0.74485 0.82122 2.89570 -1.25529 -3.10335 -0.96636 1.03010 1.03284 -3.11335 -1.11689 -0.97233 1.16466 -3.12207 2.93133 -1.27426 0.84328 -0.88625 1.24693 -2.96079 -3.01557 -0.93392 1.19535 -3.11286 1.02847 -1.02161 0.93092 -1.21094 3.02218 3.04562 0.97286 -1.07548 -0.99342 -3.06618 1.16866 3.08367 0.95742 -1.08080 0.97132 -1.15493 3.09003 -1.06586 3.09107 1.05284 3.12459 -0.97574 1.04804 -1.03040 1.15246 -3.10696 0.98224 -3.11809 -1.09431 2.22446 -0.90935 -2.00755 1.14182 0.02312 -3.11069 3.13036 -0.00737 -0.01941 3.12605</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000055 0.000010 0.005503 0.001130</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.837967e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 4 6 10 11 12 8 9 21 7 15 16 8 17 18 19 20 13 22 23 24 25 26 27 28 29 30 31 32 14 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7254 1.7197 1.7202 1.8924 1.4624 1.4578 1.4573 1.4775 1.4809 1.0295 1.5502 1.1085 1.108 1.5419 1.1097 1.1069 1.1214 1.1092 1.5142 1.1106 1.1187 1.1024 1.1076 1.1073 1.1096 1.1081 1.1022 1.1023 1.1086 1.1095 1.3565 1.0995 1.0958 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 7 7 15 6 6 6 8 8 17 5 5 5 7 7 19 5 5 5 13 13 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 9 9 14 13 13 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 6 4 6 6 10 11 12 9 21 21 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">111.6738 111.3181 105.8309 101.3214 113.8108 113.0535 125.4884 125.7088 125.5837 115.1589 111.83 111.2867 113.5176 107.7551 108.668 110.2876 110.3468 105.9523 112.2066 109.6321 110.8282 109.439 108.4457 106.094 110.9034 113.0638 107.9765 108.9537 109.3761 106.4189 110.6472 107.0606 113.6354 109.0872 109.6631 106.5521 106.949 111.0388 111.4999 109.1874 109.4706 108.6559 112.0912 111.4943 106.7018 108.781 108.6787 109.0028 106.7176 111.9717 111.635 109.0615 108.7786 108.5947 124.7258 114.9576 120.3151 121.6511 121.5874 116.7611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 9 9 9 21 21 21 8 8 8 21 21 21 1 1 1 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 22 22 23 23 9 9 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">10 10 10 11 11 11 12 12 12 7 15 16 7 15 16 7 15 16 24 25 26 27 28 29 30 31 32 7 19 20 7 19 20 13 22 23 13 22 23 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 14 33 14 33 14 33 34 35 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-50.025 62.4236 -174.3751 -77.1195 164.2908 42.6317 47.0868 165.9321 -71.8819 -177.8483 -55.4095 58.9707 59.146 -178.4152 -64.035 -55.7516 66.6872 -178.9326 167.8215 -73.1435 48.1804 -50.8683 71.3579 -169.7263 -172.8802 -53.6134 68.3872 -178.37 58.9114 -58.5489 53.2982 -69.4204 173.1192 174.4807 55.7184 -61.6421 -56.9172 -175.6795 66.9599 176.6874 54.8661 -61.9165 55.6606 -66.1608 177.0567 -61.0574 177.1213 60.3387 179.0522 -55.879 60.0708 -59.0163 66.0526 -177.9977 56.2995 -178.6317 -62.6819 127.4223 -52.1289 -115.0518 65.3969 1.293 -178.2582 179.3585 -0.4177 -1.1129</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Si"
                                 id="a1"
                                 x3="2.3493"
                                 y3="0.0221"
                                 z3="0.0693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.5843"
                                 y3="0.0405"
                                 z3="-1.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.5257"
                                 y3="-1.3204"
                                 z3="1.0588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.4619" y3="1.4083" z3="1.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.9886"
                                 y3="-0.1539"
                                 z3="0.1641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6924"
                                 y3="-0.0224"
                                 z3="-0.8151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5398"
                                 y3="-0.0426"
                                 z3="0.0973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8293"
                                 y3="-0.1271"
                                 z3="-0.7199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.2227"
                                 y3="-0.2591"
                                 z3="-0.6013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.9348"
                                 y3="0.0745"
                                 z3="-0.6270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4887"
                                 y3="-2.6210"
                                 z3="0.4891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3720"
                                 y3="2.6825"
                                 z3="0.3864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.4245"
                                 y3="-0.2960"
                                 z3="0.2919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.4042"
                                 y3="0.6146"
                                 z3="0.2654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.6332"
                                 y3="0.8459"
                                 z3="-1.4820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6772"
                                 y3="-0.9088"
                                 z3="-1.4605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.5549"
                                 y3="0.8610"
                                 z3="0.7212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.4841"
                                 y3="-0.8995"
                                 z3="0.7818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8877"
                                 y3="0.7339"
                                 z3="-1.3971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8052"
                                 y3="-1.0365"
                                 z3="-1.3326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0031"
                                 y3="0.7009"
                                 z3="0.7209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2190"
                                 y3="-1.1840"
                                 z3="-1.1909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.3012"
                                 y3="0.5768"
                                 z3="-1.3078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.5793"
                                 y3="0.0825"
                                 z3="-1.5114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.1420"
                                 y3="0.9821"
                                 z3="-0.0496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1826"
                                 y3="-0.8142"
                                 z3="-0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.5055"
                                 y3="-2.8341"
                                 z3="0.0559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.2717"
                                 y3="-2.7495"
                                 z3="-0.2664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.6688"
                                 y3="-3.3465"
                                 z3="1.2883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.5200"
                                 y3="3.4458"
                                 z3="1.1565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.1503"
                                 y3="2.8144"
                                 z3="-0.3731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.3815"
                                 y3="2.8376"
                                 z3="-0.0548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.5014"
                                 y3="-1.1206"
                                 z3="0.9964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.2515"
                                 y3="0.5290"
                                 z3="0.9371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.3803"
                                 y3="1.4551"
                                 z3="-0.4192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 21 N 1 O 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18669999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.678044 0.000000 1.677061 2.736788 0.000000 1.677632 2.726270 2.729928 0.000000 5.341642 6.689950 5.706901 5.732342 0.000000 1.878686 2.903497 2.925285 2.915459 3.811284 0.000000 2.889960 4.285997 3.457535 3.455977 2.452238 1.533362 0.000000 4.255091 5.427279 4.853222 4.873988 1.458133 2.525667 1.528976 0.000000 6.612107 7.826590 7.030163 7.074768 1.455990 4.925439 3.754819 2.399969 0.000000 2.678132 1.420653 3.254448 3.250515 7.966070 4.247673 5.523547 6.767741 9.163610 0.000000 2.679859 3.271716 1.420383 4.062600 6.016064 3.417653 3.996682 5.130920 7.197946 3.807204 0.000000 2.679328 3.249776 4.061890 1.420364 6.068823 3.403108 3.998541 5.173845 7.288253 3.794284 5.305778 0.000000 7.783489 9.116865 8.052528 8.100125 2.443386 6.222280 4.895138 3.738680 1.497829 10.406572 8.250045 8.346604 0.000000 8.775721 10.093262 9.171522 8.932435 3.502453 7.206593 5.903504 4.738211 2.504688 11.386879 9.465877 9.017346 1.337799 0.000000 2.455642 3.087105 3.837978 3.139753 4.102034 1.096451 2.158599 2.755255 5.057314 4.453071 4.398581 3.144431 6.414545 7.254785 0.000000 2.450057 3.083433 3.151704 3.826896 4.080109 1.096575 2.158271 2.728019 5.016907 4.448456 3.164506 4.379592 6.377866 7.446187 1.755383 0.000000 3.092427 4.582840 3.789799 3.079381 2.695047 2.167111 1.098168 2.162685 4.056647 5.707279 4.630518 3.463625 5.023540 5.872204 2.503178 3.067585 0.000000 3.063521 4.566406 3.051685 3.749106 2.685143 2.168766 1.098144 2.158997 4.037352 5.683122 3.447720 4.598301 5.001177 6.132434 3.069132 2.525196 1.762965 0.000000 4.539731 5.525651 5.452494 5.015569 2.106541 2.750933 2.157086 1.096965 2.659243 6.897418 5.828034 5.012281 4.052452 4.814240 2.524815 3.046505 2.505934 3.063608 0.000000 4.510635 5.502490 4.955410 5.446215 2.102268 2.744852 2.152600 1.096809 2.642623 6.867299 4.926135 5.851062 4.035675 5.141064 3.084079 2.488971 3.062981 2.496950 1.773494 0.000000 5.434477 6.857487 5.896394 5.518041 1.020255 4.066839 2.647549 2.034526 2.038930 8.075857 6.422509 5.738495 2.653494 3.432551 4.253995 4.571023 2.453429 2.985021 2.393978 2.944552 0.000000 6.795980 7.899768 7.111310 7.495826 2.100242 5.060869 4.061867 2.655098 1.096851 9.257098 7.062620 7.802498 2.107242 3.182903 5.267739 4.911333 4.611267 4.233434 3.025858 2.422450 2.947243 0.000000 6.814195 7.907396 7.470390 7.196633 2.103172 5.053497 4.062769 2.636549 1.097285 9.274669 7.717352 7.199714 2.140706 2.626594 4.944802 5.197576 4.269938 4.595230 2.420256 2.972098 2.411657 1.766590 0.000000 3.596548 2.044416 4.230665 4.221467 8.733390 4.937371 6.328266 7.453708 9.850085 1.094353 4.567573 4.544053 11.157005 12.126187 5.004753 5.001585 6.574114 6.556517 7.496231 7.470942 8.889498 9.885010 9.894952 0.000000 2.955488 2.085025 3.657196 2.912395 8.212358 4.625360 5.775330 7.090744 9.462693 1.095473 4.506942 3.279384 10.648995 11.556341 4.732821 5.049810 5.750084 5.990379 7.161986 7.347409 8.186293 9.675891 9.535269 1.771262 0.000000 2.956038 2.084799 2.918016 3.664893 8.200287 4.625496 5.775734 7.078561 9.438587 1.095446 3.285997 4.506123 10.624824 11.678463 5.053982 4.726060 6.024878 5.726100 7.364595 7.110478 8.359110 9.479436 9.669219 1.771177 1.796807 0.000000 2.978264 3.720852 2.082764 4.451764 5.233748 3.053757 3.460844 4.364700 6.314651 4.548231 1.095334 5.594008 7.383938 8.631383 4.082701 2.586954 4.282714 2.868469 5.133774 4.014976 5.767662 6.086644 6.871076 5.249651 5.272442 4.196377 0.000000 2.940286 2.919270 2.086863 4.423336 6.790716 3.793539 4.689042 5.753507 7.904447 3.297106 1.095619 5.544568 9.052914 10.257827 4.622366 3.397864 5.352937 4.315931 6.327082 5.463155 7.228633 7.708182 8.336522 3.859439 4.179697 2.729437 1.797358 0.000000 3.596597 4.225573 2.044072 4.767576 6.592624 4.402282 4.757032 5.884752 7.784305 4.528396 1.094307 6.103307 8.706312 9.952686 5.421665 4.179085 5.330750 4.023075 6.680025 5.676433 6.990983 7.633127 8.409097 5.297865 5.161732 3.806122 1.770489 1.771155 0.000000 3.596229 4.203686 4.767205 2.043767 6.654876 4.388136 4.759539 5.933203 7.891777 4.514177 6.103480 1.094342 8.824040 9.404844 4.157063 5.404363 4.040506 5.295909 5.770883 6.707756 6.182949 8.506436 7.799532 5.271508 3.794651 5.163337 6.455825 6.400894 6.795208 0.000000 2.938411 2.892027 4.420072 2.087359 6.839991 3.779427 4.690476 5.793885 7.991221 3.279628 5.542984 1.095440 9.145710 9.825237 3.382373 4.600096 4.329177 5.323130 5.546035 6.348783 6.597579 8.423929 7.836158 3.828713 2.725591 4.172571 5.898725 5.566247 6.399123 1.770768 0.000000 2.979778 3.701329 4.454016 2.082941 5.300449 3.038505 3.465556 4.420525 6.426140 4.537408 5.596252 1.095356 7.500752 8.103171 2.561976 4.062948 2.873807 4.259845 4.112784 5.176532 4.938817 6.987817 6.242940 5.228172 4.193360 5.271086 5.674135 5.901976 6.457875 1.770123 1.797361 0.000000 7.987413 9.389040 8.029829 8.355214 2.818048 6.546047 5.156349 4.173373 2.220338 10.629109 8.145566 8.765050 1.087290 2.088140 6.902384 6.652542 5.335760 5.026752 4.714535 4.369578 3.104072 2.536306 3.103383 11.424466 10.899423 10.738175 7.274426 9.011951 8.473016 9.231495 9.602691 8.009162 0.000000 9.653258 11.030322 9.951318 9.753372 4.385909 8.153514 6.788145 5.707571 3.487321 12.294669 10.246692 9.876871 2.105905 1.084632 8.253543 8.407142 6.708300 6.918268 5.853275 6.104467 4.257369 4.081520 3.707578 13.069963 12.440969 12.544271 9.421890 11.087593 10.656228 10.199905 10.730197 8.991228 2.405732 0.000000 8.859912 10.085310 9.444825 8.956683 3.799046 7.236216 6.051555 4.827564 2.761681 11.400909 9.802998 8.874585 2.117916 1.084292 7.119681 7.515360 5.965631 6.461557 4.654017 5.289037 3.643367 3.497369 2.425629 12.087554 11.537926 11.789695 8.989371 10.529155 10.385429 9.255326 9.627157 7.892378 3.067673 1.859086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2444469 0.1932963 0.1795916</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.93921 -9.93856 -9.93457 -9.91515 -9.91240 -9.89892 -9.89363 -9.88840 -9.88514 -5.13325 -3.54507 -3.54428 -3.54143 -0.94843 -0.92328 -0.91834 -0.83697 -0.72181 -0.69641 -0.64008 -0.62258 -0.61523 -0.61285 -0.57666 -0.53793 -0.49807 -0.48508 -0.45153 -0.43922 -0.43739 -0.42162 -0.41764 -0.40714 -0.40337 -0.39430 -0.39243 -0.38908 -0.38700 -0.38204 -0.37910 -0.35561 -0.33995 -0.33267 -0.31708 -0.30709 -0.29343 -0.29052 -0.27893 -0.26712 -0.23562 -0.23419 -0.23187 -0.22726 -0.22612 -0.17023</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.02169 0.02352 0.04873 0.06408 0.06753 0.07644 0.08995 0.10084 0.10911 0.11378 0.12408 0.12979 0.13600 0.13862 0.14328 0.14577 0.15245 0.15589 0.16288 0.16472 0.16938 0.17755 0.18128 0.18370 0.18388 0.19073 0.19289 0.20236 0.20984 0.21454 0.21896 0.22248 0.23641 0.24871 0.25449 0.26142 0.27493 0.28187 0.28868 0.29969 0.30111 0.30550 0.31158 0.31776 0.32239 0.33206 0.34504 0.34654 0.35383 0.36920 0.37105 0.38019 0.39984 0.41405 0.42845 0.43681 0.44719 0.45767 0.47795 0.49382 0.50837 0.52869 0.53685 0.56884 0.58164 0.60801 0.66187 0.69067 0.70882 0.72768 0.76072 0.77196 0.78543 0.82518 0.82943 0.83899 0.84195 0.87340 0.87979 0.89650 0.91597 0.93649 0.96816 0.97447 0.98306 1.00034 1.00502 1.02411 1.04130 1.06080 1.06533 1.06950 1.09129 1.09874 1.10719 1.10795 1.12189 1.14701 1.15555 1.16720 1.19110 1.19498 1.21921 1.22234 1.23654 1.27550 1.34747 1.39917 1.56324 1.58329 1.62562 1.73672 4.92679 5.04973 5.07433 5.60717 22.41578 22.49711 22.53272 22.53471 22.54814 22.60545 22.63451 22.67856 22.70304 31.52371 41.50340 41.51686 41.57444 142.96916</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-65.51337 -18.75247 -18.75092 -18.75034 -13.97531 -9.93921 -9.93856 -9.93457 -9.91515 -9.91240 -9.89892 -9.89363 -9.88840 -9.88514 -5.13325 -3.54507 -3.54428 -3.54143 -0.94843 -0.92328 -0.91834 -0.83697 -0.72181 -0.69641 -0.64008 -0.62258 -0.61523 -0.61285 -0.57666 -0.53793 -0.49807 -0.48508 -0.45153 -0.43922 -0.43739 -0.42162 -0.41764 -0.40714 -0.40337 -0.39430 -0.39243 -0.38908 -0.38700 -0.38204 -0.37910 -0.35561 -0.33995 -0.33267 -0.31708 -0.30709 -0.29343 -0.29052 -0.27893 -0.26712 -0.23562 -0.23419 -0.23187 -0.22726 -0.22612 -0.17023 -0.02169 0.02352 0.04873 0.06408 0.06753 0.07644 0.08995 0.10084 0.10911 0.11378 0.12408 0.12979 0.13600 0.13862 0.14328 0.14577 0.15245 0.15589 0.16288 0.16472 0.16938 0.17755 0.18128 0.18370 0.18388 0.19073 0.19289 0.20236 0.20984 0.21454 0.21896 0.22248 0.23641 0.24871 0.25449 0.26142 0.27493 0.28187 0.28868 0.29969 0.30111 0.30550 0.31158 0.31776 0.32239 0.33206 0.34504 0.34654 0.35383 0.36920 0.37105 0.38019 0.39984 0.41405 0.42845 0.43681 0.44719 0.45767 0.47795 0.49382 0.50837 0.52869 0.53685 0.56884 0.58164 0.60801 0.66187 0.69067 0.70882 0.72768 0.76072 0.77196 0.78543 0.82518 0.82943 0.83899 0.84195 0.87340 0.87979 0.89650 0.91597 0.93649 0.96816 0.97447 0.98306 1.00034 1.00502 1.02411 1.04130 1.06080 1.06533 1.06950 1.09129 1.09874 1.10719 1.10795 1.12189 1.14701 1.15555 1.16720 1.19110 1.19498 1.21921 1.22234 1.23654 1.27550 1.34747 1.39917 1.56324 1.58329 1.62562 1.73672 4.92679 5.04973 5.07433 5.60717 22.41578 22.49711 22.53272 22.53471 22.54814 22.60545 22.63451 22.67856 22.70304 31.52371 41.50340 41.51686 41.57444 142.96916</array>
                     <matrix cols="190"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74952 1.22059 0.89618 1.08431 0.82928 0.07448 1.97748 1.97444 1.97163 0.00896 0.01091 0.01325 0.46655 0.41414 0.37207 0.15150 0.07111 0.12974 1.13217 0.85971 0.91571 0.93256 0.99429 1.28745 1.20683 0.22039 0.53410 0.48951 1.13215 0.85974 0.91544 0.93047 1.29608 0.99299 1.20257 0.53655 0.21991 0.47603 1.13215 0.85974 0.91513 0.93050 1.29579 0.99620 1.20000 0.53687 0.22328 0.47368 1.15937 0.83092 0.84046 0.75533 0.90357 1.12342 1.02624 0.06183 0.28912 0.24881 1.17414 0.81431 0.69653 0.79598 0.90772 0.91688 0.91168 0.21820 0.30476 0.21671 1.17426 0.81420 0.72295 0.61007 0.84537 0.93654 0.89017 0.04235 0.17909 0.12332 1.17430 0.81418 0.73315 0.60958 0.83373 0.94498 0.87183 0.02234 0.25375 0.11863 1.17425 0.81421 0.73608 0.63097 0.83532 0.95263 0.88628 0.04291 0.24676 0.12096 1.17428 0.81439 0.74595 0.65526 0.73096 0.97214 0.95818 0.06668 0.19381 0.20132 1.17429 0.81440 0.74561 0.65721 0.96887 0.74994 0.94133 0.18593 0.08341 0.20173 1.17429 0.81440 0.74557 0.65645 0.96688 0.75963 0.93331 0.18521 0.09097 0.19627 1.17447 0.81408 0.76379 0.43891 0.87238 0.88419 0.82952 0.04791 0.11544 0.14057 1.17444 0.81426 0.75816 0.55819 0.89716 0.87963 0.84924 0.18758 0.19373 0.27466 0.51069 0.24007 0.51060 0.23891 0.51732 0.28013 0.51425 0.24958 0.52266 0.29805 0.52042 0.26977 0.51185 0.24570 0.51766 0.26253 0.52153 0.28844 0.51827 0.25068 0.51845 0.25795 0.51847 0.25803 0.51976 0.26655 0.51892 0.26014 0.51759 0.24239 0.51773 0.24314 0.51883 0.25845 0.52011 0.27005 0.51919 0.23997 0.51797 0.25989 0.51858 0.25650</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0026 0.7305 -2.3728</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4827</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.6727 -83.4026 -103.0694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0972 -2.6625 0.1590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3755 8.6457 -11.0212 -3.0972 -2.6625 0.1590</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.2490 -2.6934 2.9367 6.1579 9.4413 -0.4655 -36.4806 -2.2190 2.4230 0.8817</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6467.0638 -838.7205 -398.8005 -52.8114 -166.4254 11.9159 -0.9341 -7.2352 1.2697 -1213.7064 -1261.9330 -214.6008 -28.2083 16.5674 6.8939</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Si"
                                 id="a1"
                                 x3="2.354596"
                                 y3="0.052921"
                                 z3="0.00134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.606524"
                                 y3="0.126653"
                                 z3="-1.183648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.596241"
                                 y3="-1.247363"
                                 z3="1.100467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.415957"
                                 y3="1.406667"
                                 z3="1.06099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.012669"
                                 y3="-0.130842"
                                 z3="0.002829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.732699"
                                 y3="-0.056956"
                                 z3="-0.967361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.526943"
                                 y3="-0.079321"
                                 z3="-0.06416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.832353"
                                 y3="-0.086681"
                                 z3="-0.884734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.320346"
                                 y3="-0.179323"
                                 z3="-0.690561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.041905"
                                 y3="0.103624"
                                 z3="-0.904762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.325652"
                                 y3="-2.653578"
                                 z3="0.827598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.557861"
                                 y3="2.798115"
                                 z3="0.651777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.446601"
                                 y3="-0.357875"
                                 z3="0.30562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.543415"
                                 y3="0.436623"
                                 z3="0.382541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.693551"
                                 y3="0.807451"
                                 z3="-1.660216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.763064"
                                 y3="-0.960036"
                                 z3="-1.608568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.518801"
                                 y3="0.802927"
                                 z3="0.608956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.522721"
                                 y3="-0.96838"
                                 z3="0.595195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.834086"
                                 y3="0.797628"
                                 z3="-1.574335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.855878"
                                 y3="-0.988045"
                                 z3="-1.530702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.99055"
                                 y3="0.620003"
                                 z3="0.706881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.295627"
                                 y3="-1.0561"
                                 z3="-1.371769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.522155"
                                 y3="0.715798"
                                 z3="-1.330423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.553827"
                                 y3="-0.057746"
                                 z3="-1.867668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.378058"
                                 y3="1.065441"
                                 z3="-0.470494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.306289"
                                 y3="-0.71268"
                                 z3="-0.20484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.304742"
                                 y3="-2.811116"
                                 z3="0.422412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.061389"
                                 y3="-3.077964"
                                 z3="0.115856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.409432"
                                 y3="-3.184763"
                                 z3="1.789699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.691879"
                                 y3="3.387602"
                                 z3="1.573502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.437416"
                                 y3="2.949421"
                                 z3="-0.005847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.653564"
                                 y3="3.163152"
                                 z3="0.122682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.321213"
                                 y3="-1.199734"
                                 z3="1.001652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.334758"
                                 y3="0.254708"
                                 z3="1.1184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.682831"
                                 y3="1.29107"
                                 z3="-0.29211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 21 N 1 O 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18669999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.725386 0.000000 1.719654 2.850574 0.000000 1.720247 2.845046 2.660439 0.000000 5.370410 6.729617 5.823340 5.740525 0.000000 1.892355 2.887796 3.027502 3.014923 3.869691 0.000000 2.885316 4.287334 3.531990 3.483502 2.487162 1.550152 0.000000 4.281957 5.451261 4.990055 4.905514 1.477452 2.566555 1.541911 0.000000 6.714724 7.948083 7.224103 7.138703 1.480932 5.062100 3.846074 2.497277 0.000000 2.836410 1.462404 3.439096 3.529547 8.108937 4.312651 5.634905 6.876921 9.368975 0.000000 2.829960 3.662707 1.457778 4.067950 5.961720 3.535792 3.944532 5.177842 7.252312 4.240432 0.000000 2.828511 3.406639 4.070465 1.457299 6.326984 3.755563 4.278810 5.473289 7.614246 3.981654 5.459468 0.000000 7.817929 9.187587 8.130822 8.093455 2.463179 6.316231 4.941393 3.814876 1.514169 10.568196 8.120999 8.611127 0.000000 8.914435 10.274741 9.321187 9.037236 3.596160 7.416717 6.055054 4.906520 2.544204 11.661375 9.402540 9.406506 1.356519 0.000000 2.467622 3.029194 3.932411 3.275776 4.169194 1.108503 2.196216 2.789451 5.201261 4.469258 4.564175 3.575431 6.551638 7.528881 0.000000 2.480093 3.073551 3.283590 3.931905 4.188117 1.107981 2.196583 2.832468 5.224300 4.464885 3.353307 4.738581 6.525845 7.700637 1.769607 0.000000 3.031191 4.548525 3.761484 3.030123 2.731061 2.188705 1.109735 2.178974 4.135856 5.805327 4.481757 3.667214 5.071753 6.039985 2.572734 3.109442 0.000000 3.110414 4.627531 3.171916 3.807052 2.692992 2.201899 1.106885 2.163959 4.086286 5.862093 3.317700 4.866177 4.970026 6.186114 3.117655 2.551448 1.771366 0.000000 4.536782 5.495733 5.564561 5.037731 2.176823 2.772565 2.181350 1.121408 2.813713 6.943286 5.914687 5.314764 4.233165 5.112482 2.529114 3.136198 2.548874 3.089550 0.000000 4.599876 5.585771 5.177998 5.540766 2.103492 2.808026 2.177750 1.109182 2.726439 7.011630 5.081415 6.211225 4.081970 5.259580 3.120924 2.620249 3.094106 2.509409 1.786338 0.000000 5.421250 6.880326 5.903744 5.474902 1.029538 4.138109 2.674493 2.091425 2.088091 8.208798 6.244430 5.960879 2.673844 3.572349 4.383022 4.684810 2.480442 2.936939 2.563768 2.979946 0.000000 6.880467 7.992389 7.324368 7.551748 2.095615 5.142557 4.106935 2.691597 1.110582 9.420857 7.157547 8.119114 2.150789 3.218443 5.333659 5.065141 4.652275 4.255756 3.088126 2.445867 2.972093 0.000000 7.035815 8.151322 7.773981 7.371130 2.184698 5.323763 4.265835 2.842120 1.118656 9.593080 7.931091 7.641452 2.164258 2.664147 5.226925 5.551515 4.449227 4.747623 2.700352 3.170524 2.550607 1.786798 0.000000 3.706820 2.072166 4.355724 4.535170 8.768634 4.904470 6.342623 7.451352 9.944830 1.102403 4.942056 4.845550 11.217070 12.314670 4.941040 4.881871 6.614471 6.619621 7.443047 7.475475 8.949526 9.912334 10.119901 0.000000 3.223220 2.127967 3.944045 3.352002 8.488783 4.804791 6.028651 7.313618 9.780435 1.107556 4.983305 3.495020 10.945384 11.968484 4.840104 5.166811 6.000590 6.331771 7.301041 7.594121 8.462755 9.944517 9.943638 1.801260 0.000000 3.056329 2.133481 3.055171 3.801049 8.341865 4.682855 5.869202 7.198217 9.653626 1.107313 3.703675 4.540190 10.770844 11.919790 5.070135 4.761568 6.073796 5.889210 7.425732 7.289058 8.452503 9.678659 9.995288 1.804221 1.799288 0.000000 3.079318 4.063017 2.138469 4.408205 5.099015 3.137530 3.324835 4.355748 6.309252 4.921736 1.109617 5.752076 7.184195 8.493701 4.219587 2.800855 4.052335 2.600990 5.182882 4.138570 5.504819 6.137043 7.033084 5.556998 5.693582 4.561716 0.000000 3.211714 3.500778 2.130004 4.628366 6.752220 3.965179 4.679786 5.822170 7.971351 3.884148 1.108146 5.921913 8.934248 10.231114 4.884418 3.569532 5.303039 4.186401 6.468588 5.590924 7.116898 7.773458 8.602005 4.389571 4.783154 3.276734 1.803051 0.000000 3.699166 4.608610 2.064814 4.648901 6.474451 4.493995 4.658633 5.894357 7.776521 5.000352 1.102187 6.091939 8.480038 9.759508 5.548327 4.382711 5.086293 3.864804 6.721875 5.834682 6.693918 7.712581 8.543795 5.748199 5.655568 4.298971 1.797061 1.799501 0.000000 3.702100 4.367178 4.660023 2.064680 6.883918 4.707372 5.006227 6.211461 8.186589 4.738030 6.098061 1.102285 9.048258 9.768179 4.594282 5.722574 4.233126 5.501393 6.091075 7.033098 6.379705 8.788990 8.222749 5.648258 4.097061 5.177832 6.455483 6.638133 6.581982 0.000000 3.092291 3.063305 4.420917 2.135792 7.147845 4.156718 4.989270 6.144983 8.392898 3.388362 5.772716 1.108593 9.484775 10.299611 3.854059 5.000473 4.542804 5.602955 5.905852 6.771099 6.874075 8.815321 8.372475 4.121726 2.744335 4.116220 6.157555 6.040329 6.473712 1.800603 0.000000 3.190565 3.839385 4.614904 2.132347 5.713011 3.522113 3.911924 4.871131 6.893555 4.679445 5.897707 1.109480 7.927385 8.642451 3.106393 4.559703 3.244425 4.693511 4.543046 5.681751 5.326977 7.445021 6.800041 5.435782 4.315565 5.335891 5.991943 6.397932 6.606534 1.798153 1.801201 0.000000 7.841417 9.286514 7.918214 8.164598 2.733049 6.467829 5.037490 4.119404 2.215076 10.617315 7.785789 8.842230 1.099504 2.134183 6.876898 6.624888 5.218048 4.821230 4.773387 4.297229 2.971586 2.589515 3.121911 11.305027 11.035064 10.706850 6.843636 8.635995 8.020239 9.250963 9.743928 8.273747 0.000000 9.755620 11.181568 10.043967 9.818694 4.480357 8.338549 6.917829 5.865624 3.542231 12.541842 10.092879 10.224997 2.144995 1.095812 8.513517 8.630566 6.856919 6.940715 6.148412 6.211304 4.378919 4.141917 3.757668 13.233663 12.837350 12.746876 9.193728 10.963196 10.355184 10.514542 11.160875 9.499496 2.486643 0.000000 9.126566 10.393341 9.720292 9.199576 3.947013 7.567247 6.310696 5.077060 2.811077 11.800627 9.897816 9.410234 2.145825 1.097575 7.517753 7.889353 6.248637 6.621131 5.039635 5.479776 3.883459 3.517615 2.465270 12.411184 12.064318 12.155724 9.007763 10.686661 10.345833 9.785762 10.259214 8.554077 3.119604 1.867777 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1265664 0.1859223 0.1749725</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= 182 182 183 184 184 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 7360 LenP2D= 22833.</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= 190 RedAO= T EigKep= 3.39D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35.</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">-924.098658617057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.199910054030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101251436973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.469960001418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270049947388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.480382139955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010422138537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.487644038450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007261898495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.487991636553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347598103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488012252331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020615778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488015945975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003693644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488014811241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001134734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488014902277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488015099709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488015203328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488015211070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488015211412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488015211464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.488015211457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-924.488015211</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.213983791559e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.281966248626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.381473789705e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   939524096 MDV=   774765312</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765312 LenY=   774728771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.00438624e-03 2.87387608e-01 -9.33525071e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">14 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030516896 0.000144801 -0.008480392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006845725 -0.000847265 -0.022361113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004607107 0.007656407 0.024102071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004711646 -0.005727940 0.025075846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002561786 -0.010894337 0.005297833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005386721 0.000628746 -0.003139273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580744 -0.002172825 -0.001128775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010548779 -0.002311792 0.009599639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010958534 -0.002190933 0.003077839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022363600 0.000420176 -0.005280190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001690732 -0.018039996 0.002627744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001106190 0.017765009 0.002495404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005125690 -0.005782910 -0.000145213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010297482 0.007436743 0.001880944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000567959 0.005254319 -0.006262849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012544 -0.005494234 -0.005798012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621457 0.005199000 0.005234100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276973 -0.003523999 0.004099238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002859284 0.009525118 -0.013137051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753188 -0.005634514 -0.003598775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366848 0.004912081 0.009341073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004489505 -0.006658956 -0.004253058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006399570 0.008533294 -0.011279064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003640964 0.000032324 -0.005244683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100550 0.004858619 0.007021231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003391438 -0.004575878 0.007076252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006926207 -0.003868334 -0.006073411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004086097 -0.002660430 -0.008155389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000579581 -0.003646056 0.004634027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477321 0.003938123 0.004538705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003927770 0.002356188 -0.008410046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007163398 0.003274503 -0.006514831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003675616 -0.006796262 0.004571286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007304622 0.001670606 0.003494212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035634 0.007220603 -0.004905318</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030516896</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008009016</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">-924.506357393130</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506372369925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014976795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506372362512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506372470085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506372481348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506372482289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506372482385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506372482400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-924.506372482</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.202681975205e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.231280385923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.357053193997e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   939524096 MDV=   774765312</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765312 LenY=   774728771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-65.518675 -18.751442 -18.749204 -18.747854 -13.977472 -9.941298 -9.940788 -9.938130 -9.921643 -9.918254 -9.903607 -9.898985 -9.893119 -9.892700 -5.133898 -3.545896 -3.545110 -3.542581 -0.919223 -0.896533 -0.894672 -0.820154 -0.715351 -0.690064 -0.634464 -0.618077 -0.610876 -0.607143 -0.573406 -0.534704 -0.496474 -0.476485 -0.442538 -0.427128 -0.426111 -0.412146 -0.409433 -0.394555 -0.392615 -0.386733 -0.385036 -0.380538 -0.380375 -0.376182 -0.369840 -0.352630 -0.339260 -0.333969 -0.315633 -0.305351 -0.291851 -0.290250 -0.273026 -0.259211 -0.232730 -0.228796 -0.227903 -0.223364 -0.218079 -0.167383 -0.026163 0.009873 0.041531 0.050759 0.064935 0.075387 0.086828 0.099370 0.104259 0.110746 0.119034 0.122912 0.128782 0.131451 0.138574 0.143588 0.151286 0.154465 0.160598 0.163010 0.164709 0.170275 0.172328 0.175871 0.178881 0.183583 0.187221 0.192816 0.205166 0.210150 0.214420 0.217127 0.234197 0.244173 0.249032 0.254079 0.261915 0.272736 0.281061 0.283055 0.294944 0.299475 0.303022 0.306710 0.309043 0.326999 0.331163 0.339432 0.354199 0.355634 0.362522 0.374306 0.391128 0.404978 0.416899 0.426809 0.435180 0.452360 0.474090 0.482989 0.493664 0.503463 0.513775 0.556765 0.560284 0.591704 0.664726 0.695255 0.729774 0.745284 0.766459 0.769995 0.798763 0.800934 0.821347 0.834110 0.844051 0.860354 0.867889 0.878609 0.899129 0.929881 0.947813 0.972296 0.986139 0.996568 1.001375 1.015452 1.021081 1.044440 1.052457 1.059827 1.068239 1.077823 1.093873 1.100752 1.106206 1.128511 1.134493 1.158597 1.169886 1.171386 1.192613 1.201371 1.221705 1.262008 1.326909 1.378394 1.544170 1.576918 1.610323 1.720070 4.943067 5.005240 5.033717 5.570362 22.403317 22.487564 22.512701 22.519969 22.537406 22.594902 22.625435 22.665575 22.686154 31.512069 41.492809 41.501979 41.560352 142.917996</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4301.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 03:03:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Si O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.583864 -0.572715 -0.561918 -0.563343 -0.239067 -0.956921 -0.338315 -0.376464 -0.440353 -0.512976 -0.522715 -0.522970 -0.081267 -0.587050 0.249239 0.250490 0.202554 0.236170 0.179290 0.209810 0.242450 0.219818 0.190031 0.231051 0.223593 0.223494 0.213696 0.220934 0.240019 0.239134 0.222717 0.209841 0.240835 0.222131 0.224912</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">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74953 1.22060 0.89624 1.08479 0.82639 0.11489 1.97596 1.97254 1.97118 0.00986 0.01197 0.01308 0.44665 0.39155 0.37490 0.16762 0.10423 0.12440 1.13226 0.85967 0.92000 0.93627 0.97247 1.28003 1.19655 0.24640 0.54476 0.50436 1.13224 0.85968 0.92041 0.93373 1.27568 0.97303 1.20574 0.53631 0.24027 0.49850 1.13224 0.85969 0.91996 0.93507 1.28854 0.97105 1.19502 0.54501 0.23849 0.49481 1.15936 0.83101 0.83420 0.75508 0.89080 1.16125 0.99088 0.07969 0.35626 0.22585 1.17419 0.81433 0.69700 0.80281 0.89204 0.91414 0.90457 0.20221 0.30307 0.21802 1.17429 0.81422 0.72123 0.62536 0.83863 0.93156 0.88381 0.04441 0.17658 0.12662 1.17436 0.81423 0.73124 0.62200 0.82051 0.93489 0.86461 0.02520 0.24209 0.12130 1.17433 0.81426 0.73461 0.64435 0.81528 0.93994 0.88404 0.05160 0.23794 0.12330 1.17437 0.81442 0.74666 0.66315 0.69518 0.96155 0.96462 0.05764 0.19591 0.20293 1.17437 0.81444 0.74550 0.66719 0.94834 0.70804 0.96633 0.18298 0.06547 0.21872 1.17437 0.81443 0.74569 0.66372 0.95408 0.71268 0.95501 0.19001 0.06820 0.20947 1.17452 0.81413 0.76419 0.45202 0.87052 0.86305 0.82964 0.04099 0.13390 0.13134 1.17447 0.81431 0.75646 0.57460 0.89171 0.86320 0.85084 0.16916 0.20878 0.26801 0.50463 0.24334 0.50519 0.24266 0.51193 0.28151 0.51142 0.26247 0.51256 0.31513 0.51558 0.28017 0.50506 0.24634 0.51191 0.27442 0.51225 0.29818 0.51416 0.25865 0.51417 0.27267 0.51262 0.26395 0.51410 0.27855 0.51398 0.27050 0.51371 0.24765 0.51387 0.24958 0.51348 0.27268 0.51412 0.27940 0.51332 0.24885 0.51286 0.26973 0.51270 0.27049</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Si O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.543637 -0.592755 -0.575599 -0.579883 -0.284389 -0.922364 -0.336716 -0.350428 -0.419643 -0.476436 -0.491386 -0.487669 -0.074292 -0.571541 0.252032 0.252149 0.206562 0.226109 0.172304 0.204244 0.248602 0.213668 0.189570 0.227197 0.213156 0.223426 0.207359 0.215523 0.238642 0.236550 0.213839 0.206485 0.237828 0.217404 0.216814</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.93992811e-02 2.25284134e-01 -7.95425071e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0747 0.5726 -2.0218</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.3441 -82.7096 -101.5753</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3913 -3.3206 -0.2854</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8656 8.5001 -10.3657 -2.3913 -3.3206 -0.2854</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.5112 -3.4722 10.5050 12.6419 17.8358 -2.9392 -36.2352 -5.4286 10.1986 4.0114</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6598.4275 -858.5042 -492.2243 -117.2210 -181.5483 -36.2589 4.0861 -1.5095 5.4414 -1253.6311 -1290.0564 -223.9204 -22.8544 29.6764 -12.7942</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-924.5063725</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.725E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.565E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.38702,6.3196007,-7.7066207,-1.7778538,-2.4687826,-0.2122131</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H21N1O3Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0293993 0.2252841 -0.7954251</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Si"
                        id="a1"
                        x3="2.35459608"
                        y3="0.05292109"
                        z3="0.00134035">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000054585 -0.000006582 0.000038685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000049172 -0.000000466 0.000035381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024073 -0.000018370 -0.000066782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016929 0.000011391 -0.000045743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017292 -0.000015287 0.000021442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017305 0.000006553 0.000008988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009285 0.000004820 -0.000009402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003801 0.000003834 -0.000012400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024089 0.000000571 -0.000016007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000046946 0.000002991 -0.000000263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017709 0.000041563 0.000028324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007288 -0.000017994 0.000022714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009381 0.000001912 -0.000005579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003293 -0.000000631 0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009812 -0.000000904 -0.000004000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001641 0.000000313 0.000002485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004194 -0.000000528 0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000472 -0.000001131 -0.000003929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001114 -0.000000836 0.000004855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000293 0.000003029 -0.000001256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007610 0.000004950 0.000000553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000833 -0.000003454 0.000004855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005315 -0.000004667 0.000000240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003529 0.000004838 0.000001296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009404 -0.000000665 -0.000002393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005917 0.000002189 -0.000006494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002852 -0.000002170 -0.000004994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002958 0.000001859 0.000000793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002046 -0.000006395 -0.000001397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002827 0.000004292 0.000000808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003120 0.000003569 0.000000836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001478 -0.000001250 0.000006581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004888 -0.000005285 -0.000001588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000571 -0.000006316 -0.000000355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002899 -0.000005740 0.000000743</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.60652431"
                        y3="0.12665255"
                        z3="-1.18364751"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5962406"
                        y3="-1.24736318"
                        z3="1.10046677"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.41595746"
                        y3="1.40666689"
                        z3="1.06099008"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.01266891"
                        y3="-0.1308424"
                        z3="0.00282874"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.73269902"
                        y3="-0.05695602"
                        z3="-0.96736143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.52694315"
                        y3="-0.07932072"
                        z3="-0.06415955"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83235297"
                        y3="-0.08668137"
                        z3="-0.88473368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.32034594"
                        y3="-0.17932328"
                        z3="-0.69056127"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.041905"
                        y3="0.10362385"
                        z3="-0.90476174"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.32565213"
                        y3="-2.65357796"
                        z3="0.82759757"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55786127"
                        y3="2.79811479"
                        z3="0.65177718"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.44660072"
                        y3="-0.35787511"
                        z3="0.3056203"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.54341504"
                        y3="0.43662253"
                        z3="0.38254125"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.69355084"
                        y3="0.80745085"
                        z3="-1.66021618"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.76306408"
                        y3="-0.96003583"
                        z3="-1.60856825"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5188012"
                        y3="0.80292735"
                        z3="0.60895564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.52272126"
                        y3="-0.96838049"
                        z3="0.59519508"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83408566"
                        y3="0.79762802"
                        z3="-1.57433464"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.85587821"
                        y3="-0.98804453"
                        z3="-1.5307023"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.99054986"
                        y3="0.62000286"
                        z3="0.70688114"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.29562682"
                        y3="-1.05610003"
                        z3="-1.37176922"/>
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                        id="a23"
                        x3="-4.52215456"
                        y3="0.71579793"
                        z3="-1.33042263"/>
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                        id="a24"
                        x3="5.55382654"
                        y3="-0.05774559"
                        z3="-1.86766833"/>
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                        id="a25"
                        x3="5.37805822"
                        y3="1.065441"
                        z3="-0.47049439"/>
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                        id="a26"
                        x3="5.30628868"
                        y3="-0.71267994"
                        z3="-0.20483981"/>
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                        id="a27"
                        x3="1.30474213"
                        y3="-2.81111555"
                        z3="0.42241176"/>
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                        x3="3.06138901"
                        y3="-3.07796373"
                        z3="0.11585638"/>
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                        id="a29"
                        x3="2.40943228"
                        y3="-3.18476253"
                        z3="1.7896991"/>
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                        id="a30"
                        x3="2.6918791"
                        y3="3.38760187"
                        z3="1.57350194"/>
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                        id="a31"
                        x3="3.43741556"
                        y3="2.94942114"
                        z3="-0.00584684"/>
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                        id="a32"
                        x3="1.65356418"
                        y3="3.16315164"
                        z3="0.12268238"/>
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                        id="a33"
                        x3="-5.32121336"
                        y3="-1.19973405"
                        z3="1.00165233"/>
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                        id="a34"
                        x3="-7.33475776"
                        y3="0.25470815"
                        z3="1.11839974"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.68283107"
                        y3="1.2910698"
                        z3="-0.29210997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.18669999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H21NO3Si)]</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="Si"
                        id="a1"
                        x3="2.3546"
                        y3="0.05292"
                        z3="0.00134"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.60652"
                        y3="0.12665"
                        z3="-1.18365"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.59624"
                        y3="-1.24736"
                        z3="1.10047"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.41596"
                        y3="1.40667"
                        z3="1.06099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.01267"
                        y3="-0.13084"
                        z3="0.00283"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7327"
                        y3="-0.05696"
                        z3="-0.96736"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.52694"
                        y3="-0.07932"
                        z3="-0.06416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83235"
                        y3="-0.08668"
                        z3="-0.88473"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.32035"
                        y3="-0.17932"
                        z3="-0.69056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.0419"
                        y3="0.10362"
                        z3="-0.90476"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.32565"
                        y3="-2.65358"
                        z3="0.8276"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55786"
                        y3="2.79812"
                        z3="0.65178"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.4466"
                        y3="-0.35788"
                        z3="0.30562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.54342"
                        y3="0.43662"
                        z3="0.38254"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.69355"
                        y3="0.80745"
                        z3="-1.66022"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.76306"
                        y3="-0.96004"
                        z3="-1.60857"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5188"
                        y3="0.80293"
                        z3="0.60896"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.52272"
                        y3="-0.96838"
                        z3="0.5952"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83409"
                        y3="0.79763"
                        z3="-1.57434"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.85588"
                        y3="-0.98805"
                        z3="-1.5307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.99055"
                        y3="0.6200"
                        z3="0.70688"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.29563"
                        y3="-1.0561"
                        z3="-1.37177"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.52215"
                        y3="0.7158"
                        z3="-1.33042"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.55383"
                        y3="-0.05775"
                        z3="-1.86767"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.37806"
                        y3="1.06544"
                        z3="-0.47049"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.30629"
                        y3="-0.71268"
                        z3="-0.20484"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.30474"
                        y3="-2.81112"
                        z3="0.42241"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.06139"
                        y3="-3.07796"
                        z3="0.11586"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.40943"
                        y3="-3.18476"
                        z3="1.7897"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.69188"
                        y3="3.3876"
                        z3="1.5735"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.43742"
                        y3="2.94942"
                        z3="-0.00585"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.65356"
                        y3="3.16315"
                        z3="0.12268"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.32121"
                        y3="-1.19973"
                        z3="1.00165"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.33476"
                        y3="0.25471"
                        z3="1.1184"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.68283"
                        y3="1.29107"
                        z3="-0.29211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <formula concise="C 9 H 21 N 1 O 3 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.18669999999992</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/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/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-27342.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=000169237-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">000169237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">28 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000165 0.000032 0.135985 0.029221</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.223076e-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">1029.4525925354</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Si"
                                 id="a1"
                                 x3="2.354596"
                                 y3="0.052921"
                                 z3="0.00134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.606524"
                                 y3="0.126653"
                                 z3="-1.183648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.596241"
                                 y3="-1.247363"
                                 z3="1.100467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.415957"
                                 y3="1.406667"
                                 z3="1.06099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.012669"
                                 y3="-0.130842"
                                 z3="0.002829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.732699"
                                 y3="-0.056956"
                                 z3="-0.967361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.526943"
                                 y3="-0.079321"
                                 z3="-0.06416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.832353"
                                 y3="-0.086681"
                                 z3="-0.884734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.320346"
                                 y3="-0.179323"
                                 z3="-0.690561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.041905"
                                 y3="0.103624"
                                 z3="-0.904762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.325652"
                                 y3="-2.653578"
                                 z3="0.827598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.557861"
                                 y3="2.798115"
                                 z3="0.651777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.446601"
                                 y3="-0.357875"
                                 z3="0.30562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.543415"
                                 y3="0.436623"
                                 z3="0.382541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.693551"
                                 y3="0.807451"
                                 z3="-1.660216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.763064"
                                 y3="-0.960036"
                                 z3="-1.608568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.518801"
                                 y3="0.802927"
                                 z3="0.608956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.522721"
                                 y3="-0.96838"
                                 z3="0.595195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.834086"
                                 y3="0.797628"
                                 z3="-1.574335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.855878"
                                 y3="-0.988045"
                                 z3="-1.530702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.99055"
                                 y3="0.620003"
                                 z3="0.706881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.295627"
                                 y3="-1.0561"
                                 z3="-1.371769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.522155"
                                 y3="0.715798"
                                 z3="-1.330423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.553827"
                                 y3="-0.057746"
                                 z3="-1.867668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.378058"
                                 y3="1.065441"
                                 z3="-0.470494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.306289"
                                 y3="-0.71268"
                                 z3="-0.20484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.304742"
                                 y3="-2.811116"
                                 z3="0.422412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.061389"
                                 y3="-3.077964"
                                 z3="0.115856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.409432"
                                 y3="-3.184763"
                                 z3="1.789699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.691879"
                                 y3="3.387602"
                                 z3="1.573502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.437416"
                                 y3="2.949421"
                                 z3="-0.005847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.653564"
                                 y3="3.163152"
                                 z3="0.122682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.321213"
                                 y3="-1.199734"
                                 z3="1.001652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.334758"
                                 y3="0.254708"
                                 z3="1.1184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.682831"
                                 y3="1.29107"
                                 z3="-0.29211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 21 N 1 O 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18669999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.725386 0.000000 1.719654 2.850574 0.000000 1.720248 2.845046 2.660439 0.000000 5.370410 6.729617 5.823341 5.740524 0.000000 1.892354 2.887795 3.027502 3.014922 3.869691 0.000000 2.885315 4.287333 3.531990 3.483502 2.487162 1.550152 0.000000 4.281957 5.451261 4.990055 4.905514 1.477452 2.566555 1.541912 0.000000 6.714724 7.948083 7.224103 7.138702 1.480932 5.062100 3.846074 2.497277 0.000000 2.836410 1.462404 3.439096 3.529547 8.108937 4.312651 5.634904 6.876921 9.368975 0.000000 2.829961 3.662708 1.457778 4.067950 5.961721 3.535792 3.944532 5.177842 7.252312 4.240432 0.000000 2.828511 3.406639 4.070465 1.457299 6.326984 3.755563 4.278811 5.473289 7.614246 3.981654 5.459468 0.000000 7.817929 9.187587 8.130823 8.093455 2.463179 6.316232 4.941393 3.814876 1.514169 10.568196 8.120999 8.611127 0.000000 8.914434 10.274740 9.321188 9.037235 3.596160 7.416717 6.055054 4.906520 2.544204 11.661375 9.402540 9.406506 1.356519 0.000000 2.467621 3.029194 3.932412 3.275775 4.169194 1.108504 2.196216 2.789451 5.201261 4.469258 4.564175 3.575431 6.551638 7.528881 0.000000 2.480093 3.073551 3.283590 3.931905 4.188117 1.107981 2.196582 2.832468 5.224300 4.464885 3.353307 4.738582 6.525845 7.700637 1.769607 0.000000 3.031191 4.548525 3.761484 3.030122 2.731061 2.188704 1.109736 2.178975 4.135856 5.805327 4.481757 3.667214 5.071754 6.039985 2.572734 3.109442 0.000000 3.110414 4.627531 3.171917 3.807052 2.692992 2.201898 1.106884 2.163959 4.086286 5.862092 3.317700 4.866176 4.970027 6.186114 3.117655 2.551447 1.771365 0.000000 4.536783 5.495733 5.564562 5.037731 2.176824 2.772565 2.181351 1.121408 2.813713 6.943286 5.914687 5.314764 4.233165 5.112482 2.529115 3.136199 2.548875 3.089551 0.000000 4.599875 5.585771 5.177998 5.540766 2.103492 2.808026 2.177750 1.109182 2.726439 7.011630 5.081414 6.211225 4.081971 5.259580 3.120924 2.620249 3.094106 2.509409 1.786339 0.000000 5.421250 6.880326 5.903745 5.474902 1.029537 4.138109 2.674494 2.091426 2.088091 8.208799 6.244430 5.960879 2.673844 3.572349 4.383022 4.684810 2.480442 2.936940 2.563768 2.979946 0.000000 6.880467 7.992389 7.324369 7.551748 2.095615 5.142557 4.106935 2.691597 1.110582 9.420858 7.157548 8.119114 2.150789 3.218443 5.333659 5.065141 4.652276 4.255756 3.088126 2.445867 2.972092 0.000000 7.035816 8.151322 7.773982 7.371130 2.184699 5.323763 4.265836 2.842120 1.118656 9.593080 7.931091 7.641452 2.164258 2.664146 5.226926 5.551515 4.449228 4.747624 2.700353 3.170525 2.550607 1.786798 0.000000 3.706820 2.072167 4.355724 4.535170 8.768635 4.904470 6.342623 7.451352 9.944831 1.102403 4.942056 4.845550 11.217071 12.314670 4.941041 4.881872 6.614472 6.619621 7.443048 7.475475 8.949527 9.912334 10.119902 0.000000 3.223220 2.127967 3.944044 3.352002 8.488782 4.804791 6.028650 7.313618 9.780435 1.107556 4.983305 3.495020 10.945384 11.968484 4.840104 5.166811 6.000589 6.331770 7.301042 7.594121 8.462755 9.944517 9.943638 1.801260 0.000000 3.056329 2.133482 3.055171 3.801049 8.341866 4.682856 5.869202 7.198218 9.653626 1.107313 3.703675 4.540191 10.770845 11.919790 5.070135 4.761568 6.073796 5.889210 7.425732 7.289058 8.452504 9.678660 9.995289 1.804220 1.799288 0.000000 3.079319 4.063018 2.138469 4.408205 5.099015 3.137531 3.324835 4.355748 6.309252 4.921736 1.109618 5.752077 7.184195 8.493702 4.219588 2.800856 4.052334 2.600990 5.182883 4.138570 5.504819 6.137043 7.033085 5.556999 5.693582 4.561716 0.000000 3.211715 3.500779 2.130005 4.628366 6.752221 3.965179 4.679785 5.822170 7.971351 3.884148 1.108147 5.921913 8.934248 10.231114 4.884418 3.569531 5.303039 4.186401 6.468588 5.590924 7.116898 7.773458 8.602005 4.389571 4.783154 3.276735 1.803051 0.000000 3.699166 4.608611 2.064814 4.648902 6.474451 4.493995 4.658633 5.894357 7.776521 5.000352 1.102186 6.091939 8.480038 9.759508 5.548327 4.382711 5.086293 3.864805 6.721875 5.834681 6.693918 7.712581 8.543795 5.748199 5.655568 4.298972 1.797060 1.799501 0.000000 3.702101 4.367178 4.660022 2.064680 6.883918 4.707372 5.006227 6.211461 8.186589 4.738030 6.098061 1.102285 9.048258 9.768179 4.594282 5.722574 4.233126 5.501392 6.091076 7.033098 6.379705 8.788990 8.222749 5.648258 4.097061 5.177833 6.455483 6.638133 6.581983 0.000000 3.092291 3.063304 4.420916 2.135792 7.147845 4.156718 4.989271 6.144984 8.392898 3.388362 5.772716 1.108594 9.484776 10.299611 3.854059 5.000473 4.542804 5.602955 5.905853 6.771099 6.874076 8.815322 8.372475 4.121726 2.744334 4.116220 6.157556 6.040329 6.473712 1.800603 0.000000 3.190565 3.839385 4.614905 2.132347 5.713011 3.522113 3.911924 4.871131 6.893555 4.679445 5.897708 1.109480 7.927385 8.642451 3.106393 4.559704 3.244425 4.693511 4.543047 5.681751 5.326978 7.445021 6.800041 5.435782 4.315565 5.335892 5.991944 6.397933 6.606535 1.798153 1.801202 0.000000 7.841416 9.286513 7.918214 8.164597 2.733048 6.467828 5.037490 4.119403 2.215075 10.617315 7.785788 8.842229 1.099504 2.134184 6.876897 6.624887 5.218048 4.821230 4.773387 4.297229 2.971586 2.589514 3.121911 11.305027 11.035064 10.706850 6.843636 8.635994 8.020239 9.250963 9.743928 8.273746 0.000000 9.755620 11.181569 10.043967 9.818694 4.480357 8.338549 6.917830 5.865625 3.542231 12.541842 10.092879 10.224997 2.144996 1.095813 8.513517 8.630567 6.856920 6.940716 6.148413 6.211304 4.378919 4.141917 3.757669 13.233664 12.837350 12.746877 9.193728 10.963196 10.355184 10.514542 11.160876 9.499496 2.486643 0.000000 9.126566 10.393341 9.720293 9.199575 3.947013 7.567247 6.310696 5.077060 2.811077 11.800627 9.897816 9.410234 2.145825 1.097575 7.517753 7.889353 6.248637 6.621131 5.039634 5.479777 3.883459 3.517615 2.465269 12.411184 12.064318 12.155724 9.007763 10.686661 10.345833 9.785762 10.259214 8.554077 3.119604 1.867778 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H21NO3Si</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="Si"
                                 id="a1"
                                 x3="2.11207"
                                 y3="0.000835"
                                 z3="-0.036018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.365426"
                                 y3="-0.08531"
                                 z3="1.14662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.333578"
                                 y3="1.333304"
                                 z3="-1.100288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.193511"
                                 y3="-1.323265"
                                 z3="-1.131178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.257362"
                                 y3="0.103268"
                                 z3="-0.032725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.489068"
                                 y3="0.060424"
                                 z3="0.935228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.771116"
                                 y3="0.087641"
                                 z3="0.032917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.076172"
                                 y3="0.053479"
                                 z3="0.853376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.565357"
                                 y3="0.113545"
                                 z3="0.661685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.800187"
                                 y3="-0.033162"
                                 z3="0.868466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.041836"
                                 y3="2.727534"
                                 z3="-0.790245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.356622"
                                 y3="-2.722762"
                                 z3="-0.75899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.694569"
                                 y3="0.301361"
                                 z3="-0.329432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.779259"
                                 y3="-0.507339"
                                 z3="-0.427403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.463278"
                                 y3="-0.822537"
                                 z3="1.604926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.506004"
                                 y3="0.946548"
                                 z3="1.600148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.749877"
                                 y3="-0.776233"
                                 z3="-0.663349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.780608"
                                 y3="0.993825"
                                 z3="-0.60264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.064251"
                                 y3="-0.848722"
                                 z3="1.519294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.113092"
                                 y3="0.936946"
                                 z3="1.523009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.22415"
                                 y3="-0.628231"
                                 z3="-0.756431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.553652"
                                 y3="0.972233"
                                 z3="1.365895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.753345"
                                 y3="-0.801174"
                                 z3="1.277592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.309978"
                                 y3="0.110364"
                                 z3="1.83532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.150695"
                                 y3="-0.97793"
                                 z3="0.408862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.051913"
                                 y3="0.805316"
                                 z3="0.190432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.018814"
                                 y3="2.858798"
                                 z3="-0.381042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.771338"
                                 y3="3.1440"
                                 z3="-0.067492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.117194"
                                 y3="3.28524"
                                 z3="-1.737926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.499194"
                                 y3="-3.285515"
                                 z3="-1.696014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.23862"
                                 y3="-2.878107"
                                 z3="-0.105593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.458159"
                                 y3="-3.115347"
                                 z3="-0.239772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.582209"
                                 y3="1.163174"
                                 z3="-1.002902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.573548"
                                 y3="-0.31799"
                                 z3="-1.158195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.905463"
                                 y3="-1.38138"
                                 z3="0.224359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 21 N 1 O 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18669999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1265663 0.1859223 0.1749725</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 7360 LenP2D= 22833.</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= 190 RedAO= T EigKep= 3.39D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 184 MxSgAt= 35 MxSgA2= 35.</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">-924.136433034888</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.219256127345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082823092457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.482819985177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263563857832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.496207410745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013387425568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.505550502438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009343091692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506096558768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000546056331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506121103368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024544600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506125575246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004471878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352006295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226431049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352431463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352491801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352731253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352740665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352741203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352741297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.506352741295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-924.506352741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.202682612370e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.231280418892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.357053212378e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129520 IEndB=      129520 NGot=   939524096 MDV=   774764992</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774764992 LenY=   774728451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523552 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=168123684.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 7.80D-15 1.00D-09 XBig12= 1.55D+02 4.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 7.80D-15 1.00D-09 XBig12= 2.48D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 7.80D-15 1.00D-09 XBig12= 7.84D-02 3.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 7.80D-15 1.00D-09 XBig12= 1.07D-05 4.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.80D-15 1.00D-09 XBig12= 5.93D-10 1.93D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.80D-15 1.00D-09 XBig12= 1.78D-14 1.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 471 with 108 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 137.47 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">175.423 8.396 126.957 8.024 -1.061 110.030</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">225.550 21.279 200.086 10.332 -1.330 184.819</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">PT1640.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 03:10:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-65.51868 -18.75144 -18.74921 -18.74786 -13.97747 -9.94131 -9.94078 -9.93813 -9.92164 -9.91825 -9.90361 -9.89898 -9.89312 -9.89269 -5.13390 -3.54590 -3.54511 -3.54258 -0.91922 -0.89654 -0.89467 -0.82015 -0.71535 -0.69006 -0.63446 -0.61808 -0.61088 -0.60714 -0.57340 -0.53470 -0.49647 -0.47648 -0.44254 -0.42713 -0.42611 -0.41215 -0.40943 -0.39455 -0.39261 -0.38674 -0.38504 -0.38054 -0.38037 -0.37618 -0.36984 -0.35263 -0.33926 -0.33397 -0.31563 -0.30535 -0.29185 -0.29025 -0.27303 -0.25921 -0.23273 -0.22880 -0.22790 -0.22336 -0.21808 -0.16738</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.02616 0.00987 0.04153 0.05076 0.06494 0.07539 0.08683 0.09937 0.10426 0.11075 0.11903 0.12291 0.12878 0.13145 0.13858 0.14359 0.15129 0.15446 0.16060 0.16301 0.16471 0.17027 0.17233 0.17587 0.17888 0.18358 0.18722 0.19282 0.20517 0.21015 0.21442 0.21713 0.23420 0.24417 0.24904 0.25408 0.26191 0.27275 0.28108 0.28304 0.29495 0.29947 0.30302 0.30671 0.30904 0.32700 0.33116 0.33944 0.35420 0.35564 0.36252 0.37431 0.39113 0.40499 0.41693 0.42681 0.43520 0.45236 0.47408 0.48300 0.49367 0.50344 0.51378 0.55677 0.56029 0.59170 0.66472 0.69525 0.72978 0.74528 0.76646 0.76999 0.79877 0.80093 0.82135 0.83411 0.84405 0.86036 0.86789 0.87861 0.89912 0.92989 0.94781 0.97230 0.98614 0.99656 1.00138 1.01546 1.02109 1.04445 1.05246 1.05983 1.06824 1.07782 1.09387 1.10075 1.10620 1.12851 1.13450 1.15861 1.16989 1.17139 1.19263 1.20137 1.22171 1.26201 1.32691 1.37840 1.54417 1.57692 1.61032 1.72006 4.94306 5.00524 5.03371 5.57036 22.40332 22.48756 22.51270 22.51997 22.53741 22.59491 22.62544 22.66558 22.68616 31.51207 41.49281 41.50198 41.56035 142.91800</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Si O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">1.543654 -0.592752 -0.575632 -0.579879 -0.284408 -0.922154 -0.336785 -0.350386 -0.419626 -0.476448 -0.491523 -0.487584 -0.074297 -0.571541 0.251986 0.252097 0.206559 0.226103 0.172299 0.204234 0.248596 0.213665 0.189568 0.227201 0.213163 0.223413 0.207382 0.215554 0.238664 0.236529 0.213838 0.206467 0.237822 0.217406 0.216814</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Si O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">1.543654 -0.592752 -0.575632 -0.579879 -0.035812 -0.418071 0.095877 0.026147 -0.016392 0.187329 0.170077 0.169249 0.163525 -0.137321</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">3.31882604e-02 -2.45603171e-01 7.89084299e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75423289e+02 8.39628661e+00 1.26957204e+02 8.02389493e+00 -1.06071056e+00 1.10029994e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.0123 -0.0018 -0.0017 -0.0016 3.9503 16.6694 22.0261 29.1327 41.4413</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">17.2482 28.7224 41.3992 49.3347 53.4668 57.8616 67.7142 72.4768 82.9207 95.1566 99.8050 109.6338 122.0458 127.7459 136.7425 152.2102 172.2092 206.0043 228.8438 254.7751 295.3318 339.8062 368.7274 384.1617 436.3989 466.7628 565.6263 634.8649 683.2428 691.5849 712.7611 756.5640 787.1619 833.2771 912.5389 941.5403 953.5407 1000.7802 1009.4564 1015.6468 1044.6384 1050.7246 1063.0587 1067.8170 1071.2576 1120.5342 1122.3859 1122.7943 1124.2214 1142.0987 1144.0936 1146.3868 1150.2655 1172.1419 1214.2394 1239.5551 1263.0291 1274.1398 1289.5021 1303.1039 1338.1364 1380.2247 1429.6459 1430.3089 1442.4867 1447.0233 1449.8062 1451.1011 1468.5461 1469.0593 1472.6291 1473.8357 1474.5677 1476.4371 1477.7239 1480.5443 1494.7633 1659.6402 2841.5397 2866.8349 2942.3639 2944.4850 2957.9413 2974.3318 2974.8512 2986.5583 2992.6422 3023.7236 3026.7844 3030.3152 3044.9411 3054.0639 3086.0724 3087.0209 3088.3138 3090.9147 3109.1619 3195.8895 3437.2788</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">2.9171 3.8477 3.5600 2.0970 2.2010 3.4310 1.5536 1.9522 2.8675 1.2047 1.0403 2.0347 2.3022 3.0343 3.7292 3.2279 2.7033 4.3585 4.0929 3.1126 5.1780 5.8575 3.5478 3.4198 4.6129 2.3536 5.0930 1.6280 2.7501 1.3354 8.4260 1.3636 5.3272 1.4273 1.3796 1.8444 1.4649 2.4505 1.1333 1.8438 5.7670 5.4353 2.7513 4.2925 2.4718 1.2530 1.3138 1.2527 1.2982 4.1466 1.4056 1.4322 1.4882 1.7126 1.2743 1.3739 1.2472 1.2401 1.0882 1.2235 1.3770 1.4206 1.2109 1.0850 1.1234 1.1219 1.1141 1.1890 1.0536 1.0529 1.0796 1.0595 1.0526 1.0624 1.0528 1.0706 1.0881 4.7042 1.0713 1.0696 1.0329 1.0332 1.0311 1.0875 1.0659 1.0685 1.0725 1.1028 1.1027 1.0990 1.1036 1.1013 1.0599 1.0995 1.0994 1.1017 1.0944 1.1141 1.0745</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0005 0.0019 0.0036 0.0030 0.0037 0.0068 0.0042 0.0060 0.0116 0.0064 0.0061 0.0144 0.0202 0.0292 0.0411 0.0441 0.0472 0.1090 0.1263 0.1190 0.2661 0.3985 0.2842 0.2974 0.5176 0.3021 0.9600 0.3866 0.7564 0.3763 2.5221 0.4599 1.9448 0.5839 0.6769 0.9633 0.7847 1.4460 0.6804 1.1206 3.7079 3.5355 1.8319 2.8837 1.6713 0.9269 0.9751 0.9305 0.9667 3.1867 1.0840 1.1090 1.1601 1.3863 1.1069 1.2438 1.1722 1.1862 1.0661 1.2241 1.4528 1.5945 1.4582 1.3078 1.3772 1.3841 1.3797 1.4751 1.3388 1.3388 1.3795 1.3560 1.3484 1.3644 1.3545 1.3826 1.4323 7.6342 5.0964 5.1796 5.2685 5.2779 5.3155 5.6686 5.5576 5.6153 5.6593 5.9405 5.9522 5.9460 6.0287 6.0520 5.9473 6.1733 6.1782 6.2015 6.2329 6.7044 7.4795</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.6228 2.9293 0.1299 2.3685 5.2688 1.0586 1.4386 3.5069 0.0676 1.7148 0.4089 0.2853 6.5008 5.3292 15.9200 6.3372 8.7022 6.3162 5.3653 5.5735 8.2549 16.2117 13.7485 17.4704 31.1444 3.3992 30.8069 18.7882 20.9605 105.9056 117.1347 47.7970 81.0252 26.4834 9.3417 31.9914 60.1530 3.7815 30.0828 14.3694 272.9954 426.6470 11.7934 26.4710 11.9669 0.1282 1.2080 1.2948 2.3134 74.8516 16.5162 74.3978 1.1343 4.9477 40.9603 6.0439 1.9552 0.4858 0.9481 25.3107 2.7680 2.7159 14.5063 12.2849 1.3855 0.4400 4.2600 34.3462 10.8646 10.2305 2.9664 7.4990 7.5698 1.8058 3.9312 3.3528 7.2731 11.0041 88.0918 123.4819 135.2866 25.4785 81.3408 31.5532 3.3822 7.0898 57.4314 51.0678 79.4036 4.5994 49.7543 52.1367 13.1555 34.3111 39.0332 32.8521 10.4144 30.8132 0.7394</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">14 8 8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">-0.01 -0.04 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.02 0.00 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 -0.01 -0.03 0.00 -0.01 0.05 0.00 -0.01 0.10 0.02 -0.16 -0.04 -0.02 0.29 -0.01 -0.04 0.00 0.09 0.00 -0.04 0.14 0.01 0.00 -0.06 0.00 -0.02 -0.06 0.00 -0.01 -0.07 0.01 -0.01 -0.07 -0.01 -0.03 -0.03 0.00 0.01 -0.03 0.00 -0.03 -0.02 0.01 0.03 0.05 -0.01 -0.05 0.06 0.01 -0.03 0.18 0.02 0.09 0.12 0.05 -0.08 0.11 0.00 -0.16 -0.13 0.01 -0.18 0.05 -0.05 -0.25 -0.06 -0.04 0.24 0.02 -0.06 0.41 0.13 -0.17 0.43 -0.16 0.09 0.04 0.07 -0.01 -0.03 0.17 0.01 -0.08 0.16 0.02 0.02 0.00 -0.02 0.00 0.15 0.02 -0.10 0.01 -0.04 0.20 0.00 -0.01 0.00 -0.09 -0.02 0.01 -0.15 -0.04 0.01 -0.12 -0.04 0.01 -0.15 -0.03 0.01 -0.02 0.00 0.00 0.10 0.01 0.00 0.01 0.04 -0.13 -0.02 0.08 0.01 0.08 0.02 -0.06 0.18 0.03 0.03 -0.20 -0.10 -0.03 -0.19 0.03 0.01 -0.10 -0.07 0.01 -0.10 -0.01 0.01 -0.18 -0.07 0.03 -0.18 0.01 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                  <atom elementType="H"
                        id="a35"
                        x3="-6.682831"
                        y3="1.29107"
                        z3="-0.29211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.18669999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,7,9,8,6,5,2,3,4,1/E:(2,3,4)(11,12,13)/CRV:1.3,5.3/rA:35SiOOONCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s5;s2;s3;s4;s9;s13;s6;s6;s7;s7;s8;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
