<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODE0101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">RRABBAN</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Checking optimization</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H6Mo7S24)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H6Mo7S24)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM06L</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen/Auto</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</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">um06l/gen/auto</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(xqc,intrep,maxconventionalcycle=350)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.0410"
                        y3="0.1330"
                        z3="0.0250"/>
                  <atom elementType="S" id="a2" x3="1.8260" y3="0.7190" z3="1.7350"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.4790"
                        y3="1.1250"
                        z3="-1.6290"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.4300"
                        y3="1.3030"
                        z3="1.7530"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-3.0340"
                        y3="2.2750"
                        z3="-1.5090"/>
                  <atom elementType="S"
                        id="a6"
                        x3="-0.2560"
                        y3="-1.6910"
                        z3="1.7810"/>
                  <atom elementType="S"
                        id="a7"
                        x3="-0.6530"
                        y3="-3.5720"
                        z3="-1.6510"/>
                  <atom elementType="S"
                        id="a8"
                        x3="-1.6510"
                        y3="-0.5690"
                        z3="-1.6980"/>
                  <atom elementType="S"
                        id="a9"
                        x3="-3.3120"
                        y3="-1.2300"
                        z3="1.8240"/>
                  <atom elementType="S"
                        id="a10"
                        x3="1.3210"
                        y3="-1.1480"
                        z3="-1.7260"/>
                  <atom elementType="S"
                        id="a11"
                        x3="2.7940"
                        y3="-2.2960"
                        z3="1.7340"/>
                  <atom elementType="S"
                        id="a12"
                        x3="0.3260"
                        y3="2.0430"
                        z3="-1.5960"/>
                  <atom elementType="S"
                        id="a13"
                        x3="0.6470"
                        y3="3.7130"
                        z3="1.3480"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="0.9610"
                        y3="-2.6900"
                        z3="0.0310"/>
                  <atom elementType="S"
                        id="a15"
                        x3="1.1650"
                        y3="-5.0180"
                        z3="0.7710"/>
                  <atom elementType="S"
                        id="a16"
                        x3="2.4070"
                        y3="-4.5170"
                        z3="-0.7750"/>
                  <atom elementType="Mo"
                        id="a17"
                        x3="-1.7790"
                        y3="-2.1500"
                        z3="0.0390"/>
                  <atom elementType="S"
                        id="a18"
                        x3="-3.0360"
                        y3="-4.2240"
                        z3="0.6720"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-3.8820"
                        y3="-3.1520"
                        z3="-0.8280"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="-2.8420"
                        y3="0.4710"
                        z3="0.0310"/>
                  <atom elementType="S"
                        id="a21"
                        x3="-5.2450"
                        y3="1.0090"
                        z3="0.5950"/>
                  <atom elementType="S"
                        id="a22"
                        x3="-5.0240"
                        y3="-0.3270"
                        z3="-0.8970"/>
                  <atom elementType="Mo"
                        id="a23"
                        x3="-1.3670"
                        y3="2.7860"
                        z3="-0.0520"/>
                  <atom elementType="S"
                        id="a24"
                        x3="-2.4470"
                        y3="4.6510"
                        z3="0.9530"/>
                  <atom elementType="S"
                        id="a25"
                        x3="-1.5900"
                        y3="5.1310"
                        z3="-0.8360"/>
                  <atom elementType="Mo"
                        id="a26"
                        x3="2.1880"
                        y3="2.1660"
                        z3="-0.0590"/>
                  <atom elementType="S"
                        id="a27"
                        x3="3.9070"
                        y3="3.4580"
                        z3="0.9290"/>
                  <atom elementType="S"
                        id="a28"
                        x3="3.2580"
                        y3="4.2820"
                        z3="-0.8290"/>
                  <atom elementType="Mo"
                        id="a29"
                        x3="2.8020"
                        y3="-0.5210"
                        z3="-0.0310"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.2990"
                        y3="-0.4270"
                        z3="0.6520"/>
                  <atom elementType="S"
                        id="a31"
                        x3="4.8170"
                        y3="-1.7830"
                        z3="-0.8480"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8420"
                        y3="4.8020"
                        z3="0.5720"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6570"
                        y3="-3.1610"
                        z3="1.1370"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.4650"
                        y3="-1.7160"
                        z3="1.2980"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.8580"
                        y3="-4.7720"
                        z3="-1.0450"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.6040"
                        y3="0.6670"
                        z3="-0.1060"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.6230"
                        y3="-1.0980"
                        z3="-1.7700"/>
               </atomArray>
               <bondArray/>
               <formula concise="H6Mo7S24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1441.1400000000008</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=1/7Mo.24S.6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.041,.133,.025;1.826,.719,1.735;3.479,1.125,-1.629;-1.43,1.303,1.753;-3.034,2.275,-1.509;-.256,-1.691,1.781;-.653,-3.572,-1.651;-1.651,-.569,-1.698;-3.312,-1.23,1.824;1.321,-1.148,-1.726;2.794,-2.296,1.734;.326,2.043,-1.596;.647,3.713,1.348;.961,-2.69,.031;1.165,-5.018,.771;2.407,-4.517,-.775;-1.779,-2.15,.039;-3.036,-4.224,.672;-3.882,-3.152,-.828;-2.842,.471,.031;-5.245,1.009,.595;-5.024,-.327,-.897;-1.367,2.786,-.052;-2.447,4.651,.953;-1.59,5.131,-.836;2.188,2.166,-.059;3.907,3.458,.929;3.258,4.282,-.829;2.802,-.521,-.031;5.299,-.427,.652;4.817,-1.783,-.848;.842,4.802,.572;3.657,-3.161,1.137;-4.465,-1.716,1.298;-.858,-4.772,-1.045;5.604,.667,-.106;-5.623,-1.098,-1.77;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=6_tmp.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=111gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=6.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,17=20,38=5,85=350/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3</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=2,8=3,13=1,17=20,38=5,85=350/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Checking optimization</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /software/commercial/gaussian/g16/AVX2/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 22 23 23 24 26 26 26 27 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 37 24 25 25 27 28 29 28 30 31 31 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">2.5404 2.5532 2.5493 2.5148 2.519 2.5213 2.9691 2.9197 2.9028 3.0045 2.958 2.838 2.3331 2.3683 2.2837 2.3919 2.3772 2.3369 2.3797 2.2722 2.3541 2.359 2.4924 2.4791 1.3599 2.3523 2.343 2.5264 2.5158 1.3573 2.3653 2.3366 2.5329 2.5032 1.3599 2.4088 2.4175 2.6221 2.5976 1.3513 2.4513 2.4655 2.7927 2.8456 2.0454 2.5064 2.4856 2.8284 2.0285 2.5263 2.5018 2.7462 2.0149 1.3097 2.378 2.4826 2.0409 2.3665 2.493 2.7564 2.0471 2.5904 2.514 2.0787 1.3654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 20 21 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 29 31</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="354">14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 20 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="354">7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 22 5 9 22 5 9 22 5 9 22 5 9 22 5 9 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 23 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 5 8 21 22 23 29 1 6 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 37 37 37 37 37 37 37 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="354">-179.3621 0.0874 83.3375 -87.368 102.0464 -78.504 4.746 -165.9595 -0.3924 179.0572 -97.6927 91.6018 -75.1298 104.3197 -172.4302 16.8643 43.1299 -137.4205 -54.1705 135.1241 -135.3076 44.142 127.392 -43.3134 -102.7962 75.7751 4.4554 161.6583 178.8349 -2.5938 -73.9136 83.2893 0.4756 179.0469 107.7272 -95.07 77.2042 -104.2244 -175.5442 -18.3413 134.7592 -46.6695 -117.9892 39.2136 -42.6385 135.9328 64.613 -138.1841 106.3026 -68.9656 -156.4403 177.4872 2.2191 -85.2557 -81.673 103.0588 15.5841 1.0287 -174.2395 98.2857 -139.1317 45.6001 -41.8746 39.0292 -136.239 136.2862 -177.6453 10.3357 -51.7197 81.4753 -97.1799 90.8012 28.7458 161.9408 3.0662 -168.9528 128.9919 -97.8131 66.2301 -105.7889 -167.8443 -34.6493 -39.8866 148.0944 86.0391 -140.7659 138.4934 -33.5256 -95.5809 37.6141 136.9836 -35.0354 -97.0907 36.1043 -179.18 -9.9776 60.349 -84.1558 100.3878 -90.4097 -20.0832 -164.588 -66.6962 102.5063 172.8328 28.328 -0.4502 168.7522 -120.9212 94.574 42.9185 -147.879 -77.5525 137.9427 -135.2327 33.9698 104.2963 -40.2085 -135.3647 33.8378 104.1643 -40.3405 -106.9083 69.5504 -17.1407 160.5921 -178.5243 -2.0656 -88.7567 88.9761 79.317 -104.2243 169.0846 -13.1826 -2.0095 174.4491 87.758 -94.5092 137.6 -45.9414 -132.6325 45.1003 -39.2265 137.2322 50.5411 -131.7262 -74.1485 -80.5204 -76.5275 -142.2203 -85.7817 165.508 16.2295 65.5923 164.1081 141.4151 83.6893 -165.463 -23.1972 -71.3059 -160.9242 76.8296 143.6712 -162.141 87.9515 -158.6125 -51.809 -3.3943 -142.9959 162.2834 53.6232 -86.7625 50.3507 2.7131 157.1453 -74.4983 -143.0872 163.0526 -88.3949 58.572 9.1518 163.3415 140.1664 -164.737 -52.4587 81.9491 -158.4141 -62.5391 -14.0275 -59.6536 -170.9441 18.3963 -115.3523 84.0528 101.9929 61.1812 171.4026 -18.5658 -87.1065 -102.822 116.2509 37.345 92.8543 -16.9742 79.0608 -166.2094 -116.2963 131.9193 -172.5714 77.6001 173.6351 -71.6351 -21.722 -37.9803 -93.8239 16.9013 167.5742 117.5937 -78.8215 -132.9048 171.2516 -78.0232 72.6498 22.6692 -173.746 -0.1962 -119.1827 147.4858 99.8946 -47.6871 114.3382 -4.6483 -97.9798 -145.571 66.8473 -150.4969 90.5166 -2.8149 -50.4061 162.0122 -104.3117 136.7018 43.3703 -4.2209 -151.8026 46.4539 -72.5326 -165.8641 146.5447 -1.0369 0.8843 -118.63 -47.8022 110.661 150.973 117.8968 -1.6175 69.2102 -132.3266 -92.0145 -108.1484 132.3373 -156.835 1.6282 41.9403 -150.7557 89.73 160.5577 -40.9791 -0.667 49.4028 -70.1114 0.7163 159.1795 -160.5085 0.9769 119.6712 -116.6142 -154.0644 49.7254 -120.0228 -1.3285 122.386 84.9359 -71.2744 -47.0409 71.6533 -164.6321 157.9177 1.7075 115.3375 -125.9683 -2.2537 -39.7038 164.0859 153.7172 -87.5886 36.126 -1.3242 -157.5344 -7.7075 -150.6757 93.6675 9.5365 -99.1143 -43.5985 107.8359 -7.956 -98.4765 160.418 105.3404 113.4735 22.953 -78.1525 -133.2301 38.9977 -51.5227 -152.6282 152.2942 -153.0591 116.4205 15.315 -39.7626 -105.104 164.3755 63.27 8.1924 7.2188 -116.7827 -40.9002 155.6663 113.8659 97.9195 -26.0819 49.8005 -113.6329 -155.4333 -159.9199 76.0786 151.9611 -11.4724 -53.2728 -106.616 129.3826 -154.735 41.8315 0.0311 -82.901 -94.0257 9.7499 77.5005 -173.0824 157.8626 -39.5296</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="354">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <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">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 53 out of a maximum of 222</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="105">0.00122 0.00222 0.00342 0.00547 0.00614 0.00800 0.00986 0.01087 0.01143 0.01179 0.01213 0.01333 0.01441 0.01492 0.01557 0.01673 0.01954 0.02043 0.02257 0.02384 0.02430 0.02551 0.02802 0.02871 0.03080 0.03398 0.03509 0.03616 0.03789 0.04046 0.04300 0.04321 0.04669 0.04884 0.05069 0.05336 0.05572 0.05974 0.06062 0.06310 0.06561 0.06793 0.06812 0.07162 0.07227 0.07426 0.07722 0.08044 0.08124 0.08197 0.08368 0.08515 0.08658 0.08895 0.09070 0.09171 0.09329 0.09387 0.09500 0.09627 0.09690 0.09889 0.10037 0.10050 0.10101 0.10195 0.10362 0.10419 0.10593 0.10751 0.10941 0.11041 0.11186 0.11370 0.11520 0.11719 0.11878 0.11981 0.12292 0.12412 0.12527 0.12609 0.12762 0.12966 0.13068 0.13571 0.13874 0.14235 0.14602 0.14834 0.15506 0.15950 0.17382 0.22468 0.23364 0.24473 0.24536 0.24870 0.24900 0.25000 0.25118 0.25398 0.25546 0.30567 0.41145</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.28559102e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="645">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354</array>
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-0.00026 -0.00003 -0.00017 -0.00033 0.00016 0.00006 0.00029 0.00015 -0.00001 0.00004 -0.00006 0.00017 0.00003 -0.00013 -0.00031 0.00032 0.00010 -0.00016 -0.00013 -0.00014 -0.00002 0.00009 0.00026 0.00015 -0.00011 0.00005 0.00022 0.00011 -0.00015 0.00023 0.00041 0.00030 0.00004 -0.00001 0.00017 0.00005 -0.00020 0.00006 0.00024 0.00013 -0.00013 0.00009 -0.00005 0.00010 0.00008 0.00013 0.00021 0.00006 0.00022 0.00020 0.00024 0.00031 0.00017 0.00032 0.00030 0.00035 0.00041 0.00026 0.00042 0.00039 0.00044 0.00025 0.00014 0.00012 -0.00004 0.00004 0.00011 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="645">4.75939 4.77708 4.80049 4.79834 4.74581 4.82070 5.52571 5.48767 5.61298 5.61442 5.51134 5.51837 4.44148 4.48028 4.27576 4.57212 4.45866 4.43133 4.52722 4.26646 4.43854 4.43264 4.72134 4.72506 2.57076 4.46409 4.42959 4.73669 4.72689 2.56546 4.49221 4.39018 4.73312 4.71750 2.57166 4.54881 4.52825 4.95016 4.98852 2.55079 4.65456 4.69409 5.29721 5.20203 3.83309 4.65738 4.69880 5.36398 3.83106 4.73043 4.87406 5.17172 3.91511 2.57505 4.52955 4.66192 3.82831 4.52945 4.62859 5.31967 3.83600 4.86210 4.69368 3.92883 2.58077 1.44552 1.32149 1.76193 1.76714 1.52105 2.20015 2.31536 1.75664 1.33041 1.73883 1.74147 2.20598 1.52991 1.73357 2.33169 1.76966 1.77146 1.52600 2.18969 2.19968 1.50929 1.33365 1.42836 1.54612 1.45868 2.30107 2.20117 1.44326 1.52779 2.19702 2.30014 1.49338 2.33544 2.31587 1.60643 1.64975 2.01192 1.98742 1.96558 1.98439 2.28374 1.32632 2.33284 1.67503 1.68083 1.68332 1.76001 1.66343 1.72346 1.71011 1.52072 1.67893 1.67964 1.66646 1.71994 2.61768 2.81262 1.89839 1.95019 1.41088 1.66127 2.48560 1.64620 1.35388 1.47286 1.40223 2.28048 1.90385 2.63890 1.84688 1.61614 1.47302 1.49684 2.33903 1.66996 2.39881 2.22598 1.86960 2.14180 1.67449 1.72258 2.59373 2.83732 1.89901 1.97581 1.42066 1.63231 2.45537 1.64902 1.38314 1.46403 1.39730 2.29972 1.86926 1.66100 2.64952 1.85093 2.35015 1.48010 1.48843 1.63738 2.20304 2.16236 2.39894 1.88266 1.68956 1.69478 2.64304 1.83597 1.93340 1.42531 1.61555 1.85326 2.64517 1.42161 2.89737 2.35013 1.42607 1.48206 1.88231 2.48234 1.69045 1.61773 1.47777 1.45928 2.36845 2.32447 1.72712 2.13817 1.79406 2.32944 1.71222 1.75413 1.74489 1.49640 2.60151 2.73464 1.92504 1.91369 1.39621 1.64549 2.47006 1.60211 1.67258 1.53949 1.47264 1.76834 2.62747 1.79552 2.33483 1.45074 1.45490 1.86043 2.39675 1.72665 1.50955 2.58456 2.74510 1.89039 1.94254 1.42719 1.61984 2.45728 1.60140 1.69176 1.55931 1.46863 2.62372 1.78971 1.76049 1.43891 1.44147 2.34196 1.87563 2.41068 1.66241 1.72508 2.76823 2.66794 1.79140 1.94582 1.41859 1.64458 1.80768 2.62424 1.41664 2.87934 2.37774 1.46093 1.49726 1.94023 1.59818 2.51391 1.70693 2.34149 1.41846 1.46716 2.14789 2.28926 1.72865 1.80680 2.32604 1.68715 1.73365 3.18435 3.20745 3.08863 3.00480 3.02116 3.25618 3.38640 3.39707 3.11563 3.24130 3.23620 3.20322 3.08527 3.20878 3.03529 3.23380 3.23660 3.17411 3.10192 3.48475 2.99091 3.29097 -3.09463 0.01444 1.64802 -1.76679 1.81107 -1.36304 0.27054 3.13891 0.04948 -3.12463 -1.49105 1.37732 -1.29903 1.81004 -2.83956 0.02881 0.80409 -2.37002 -0.73644 2.13193 -2.32335 0.78572 2.41931 -0.99551 -1.80280 1.37847 -0.26716 -3.12308 3.09513 -0.00679 -1.65242 1.77485 -0.02669 -3.12861 1.50895 -1.34697 1.32957 -1.77235 2.86521 0.00929 2.32604 -0.77588 -2.42151 1.00576 -0.79049 2.39078 0.74515 -2.11077 1.92144 -1.19326 -2.75842 3.10551 -0.00919 -1.57435 -1.39139 1.77709 0.21194 0.04773 -3.06697 1.65106 -2.42234 0.74614 -0.81902 0.70214 -2.41256 2.30547 -3.12088 0.17139 -1.03342 1.25757 -1.72529 1.56698 0.36217 2.65316 0.01014 -2.98077 2.09760 -1.89460 1.15003 -1.84089 -3.04569 -0.75471 -0.73588 2.55639 1.35158 -2.64062 2.38466 -0.60625 -1.81106 0.47992 2.37399 -0.61692 -1.82173 0.46925 3.11958 -0.17139 1.04433 -1.24034 1.72864 -1.56233 -0.34662 -2.63129 -1.20890 1.78332 2.99903 0.71436 -0.03413 2.95809 -2.10938 1.88913 0.73019 -2.56078 -1.34507 2.65345 -2.39449 0.59773 1.81344 -0.47123 -2.39190 0.60032 1.81603 -0.46864 -1.90258 1.14756 -0.39920 2.79232 -3.07493 -0.02478 -1.57155 1.61997 1.43601 -1.79703 2.93939 -0.15228 -0.01596 3.03419 1.48742 -1.60425 2.44553 -0.78751 -2.33428 0.85724 -0.66409 2.38606 0.83929 -2.25237 -1.34477 -1.37976 -1.33619 -2.50468 -1.52285 2.85784 0.11048 0.96063 2.78150 2.50511 1.51412 -2.83105 -0.08550 -0.93559 -2.77059 1.37299 2.55765 -2.77967 1.55327 -2.70746 -1.13261 -0.28558 -2.41876 2.93652 0.83348 -1.44016 1.06460 0.22089 2.86009 -1.36878 -2.53081 2.81511 -1.54913 1.13632 0.28841 2.75068 2.44235 -2.91479 -1.05763 1.45281 -2.82954 -1.07709 -0.22424 -0.99904 -2.95929 0.34944 -1.98183 1.48782 1.77806 1.02839 2.95602 -0.34678 -1.45419 -1.76133 1.99067 0.65803 1.62626 -0.31326 1.43728 -2.98836 -2.12321 2.33298 -2.98197 1.36170 3.11224 -1.31341 -0.44826 -0.67185 -1.64981 0.31486 2.99337 2.12131 -1.42136 -2.34606 2.95918 -1.35934 1.31917 0.44710 -3.09557 -0.00327 -2.10278 2.67138 1.99041 -0.83483 2.08989 -0.00961 -1.51864 -2.19962 1.25833 -2.66279 1.52089 0.01186 -0.66911 2.78884 -1.96277 2.22091 0.71188 0.03091 -2.79433 0.81593 -1.28358 -2.79261 2.80960 -0.01563 -0.01173 -1.98792 -0.84711 1.94585 2.66579 2.07147 0.09528 1.23610 -2.25413 -1.53419 -1.80051 2.50649 -2.63588 0.15707 0.87702 -2.60773 1.69926 2.84008 -0.65015 0.06979 0.83282 -1.14337 -0.00255 2.79040 -2.77283 0.03049 2.02705 -1.97888 -2.65573 0.87228 -2.06794 -0.07138 2.20587 1.52902 -1.22614 -0.80873 1.18783 -2.81810 2.78824 0.03307 1.77880 -2.50782 -0.23057 -0.90742 2.62060 2.59971 -1.68691 0.59034 -0.08651 -2.84168 -1.40539 2.22032 0.25087 -1.15823 -3.03077 -2.09571 0.59260 -0.13377 -1.75796 2.84171 2.02219 1.94624 0.32205 -1.36146 -2.18098 0.68768 -0.93651 -2.62002 2.84364 -2.66971 1.98929 0.30578 -0.51374 -1.91530 2.74370 1.06019 0.24067 0.12972 -1.99978 -0.71265 2.69664 1.91440 1.74231 -0.38719 0.89994 -1.97396 -2.75619 -2.85627 1.29742 2.58455 -0.28935 -1.07158 -2.01796 2.13573 -2.86033 0.54896 -0.23327 -1.41595 -1.64643 0.12557 1.26833 -3.02110 2.74886 -0.69162</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">0.000040 0.000003 0.001234 0.000153</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.437597e-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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 22 23 23 24 26 26 26 27 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 37 24 25 25 27 28 29 28 30 31 31 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">2.5185 2.5279 2.5403 2.5392 2.5115 2.551 2.9241 2.9043 2.9702 2.9708 2.9164 2.9202 2.3503 2.3709 2.2626 2.4195 2.3594 2.345 2.3958 2.2577 2.3488 2.3456 2.4985 2.5003 1.3604 2.3623 2.3441 2.5065 2.5013 1.3576 2.3771 2.3232 2.5045 2.4964 1.3609 2.4071 2.3963 2.6194 2.64 1.3498 2.4632 2.484 2.8031 2.7528 2.0284 2.4646 2.4866 2.8384 2.0273 2.5032 2.5792 2.7369 2.0717 1.3627 2.397 2.4669 2.0258 2.3968 2.4494 2.815 2.0299 2.5728 2.4837 2.079 1.3657</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="204">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 20 21 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="204">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="204">4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 37 37 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="204">82.828 75.7223 100.9521 101.2534 87.1497 126.0599 132.6652 100.6565 76.2251 99.6291 99.7864 126.3918 87.659 99.3334 133.6036 101.3835 101.4955 87.4203 125.4615 126.0401 86.482 76.4036 81.8399 88.5769 83.5773 131.8433 126.1079 82.6891 87.526 125.8718 131.7849 85.5651 133.8048 132.6851 92.051 94.5213 115.2636 113.8697 112.6203 113.6912 130.8603 75.9981 133.6671 95.9719 96.303 96.4545 100.8441 95.3098 98.7482 97.9826 87.1288 96.21 96.2287 95.494 98.5434 149.9667 161.1689 108.7673 111.7408 80.8407 95.167 142.3974 94.3284 77.5785 84.3812 80.3327 130.6698 109.0865 151.2086 105.8323 92.6017 84.3956 85.763 134.0203 95.6647 137.445 127.5205 107.1311 122.7271 95.9487 98.6939 148.609 162.5706 108.8096 113.1945 81.3915 93.5275 140.6836 94.4684 79.2551 83.8852 80.0609 131.774 107.104 95.1615 151.817 106.0592 134.6485 84.7928 85.2764 93.8245 126.2337 123.885 137.442 107.8718 96.7945 97.1138 151.4449 105.1911 110.7782 81.6772 92.5782 106.1774 151.5512 81.4385 166.0084 134.6395 81.7095 84.9143 107.8514 142.2281 96.8617 92.6807 84.673 83.6046 135.7154 133.187 98.9563 122.5116 102.787 133.4604 98.1066 100.5036 99.9713 85.739 149.0526 156.6912 110.2923 109.6541 79.9955 94.2719 141.5153 91.793 95.8264 88.2093 84.3795 101.3251 150.548 102.8791 133.7714 83.1277 83.3618 106.5814 137.3191 98.9295 86.4838 148.0676 157.2882 108.3169 111.2998 81.7724 92.7957 140.7771 91.7432 96.9465 89.3523 84.1426 150.3378 102.5533 100.8665 82.4421 82.5842 134.1853 107.4616 138.1238 95.2433 98.8332 158.6099 152.8587 102.6393 111.486 81.2738 94.2236 103.5776 150.362 81.1642 164.9856 136.2294 83.7138 85.7972 111.1624 91.5709 144.0345 97.796 134.1516 81.2744 84.0631 123.0623 131.162 99.0383 103.5275 133.2812 96.6668 99.3298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">32 33 34 35 36 37</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">1.3010701000e+01 1.9622572000e+00 4.4453796000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">1.9682158000e-02 1.3796524000e-01 4.7831935000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2194962000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.0000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="24">2 3 4 5 6 7 8 9 10 11 12 13 15 16 18 19 21 22 24 25 27 28 30 31</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">5</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="5">9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="5">-2.2294387756e-03 -1.6683029937e-02 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">4.5648731303e+01 4.9664522326e+00 2.0116242047e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">-1.0736062573e-01 6.5066293018e-01 5.9712155354e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5661077013e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3507221477e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">5</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="5">2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="5">-9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 -4.8703847402e-01 -3.9337850312e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.1776161679e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6993376871e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">1 14 17 20 23 26 29</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.4000000000e+01 1.2500000000e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-2.2490043406e-01 3.3151248555e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.0921501803e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.7053602586e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.4217620170e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.2915024334e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5016314389e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.0428197472e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">5.0044445497e+00 1.7736823324e+00 7.6950591696e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">-2.1587364862e-02 2.0958680086e-01 4.3730880599e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.1530878939e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1754374390e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1805100000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3348000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4670000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">14</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-24.80517707 -4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">9.7145938 4.6805004 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">180.10310850 24.99722791 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">8.1421366 4.6259863 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">123.77275231 19.53022800 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">6.6184148 3.2487516 9.4500000 4.7200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">48.37502229 8.89205274 24.80517707 4.15378155</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">16</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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= 4134 DFT=T Ex+Corr=M06L 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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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>
                           </list>
                        </list>
                     </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="Mo"
                                 id="a1"
                                 x3="0.0410"
                                 y3="0.1330"
                                 z3="0.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="1.8260" y3="0.7190" z3="1.7350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.4790"
                                 y3="1.1250"
                                 z3="-1.6290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.4300"
                                 y3="1.3030"
                                 z3="1.7530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-3.0340"
                                 y3="2.2750"
                                 z3="-1.5090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-0.2560"
                                 y3="-1.6910"
                                 z3="1.7810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-0.6530"
                                 y3="-3.5720"
                                 z3="-1.6510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="-1.6510"
                                 y3="-0.5690"
                                 z3="-1.6980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="-3.3120"
                                 y3="-1.2300"
                                 z3="1.8240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="1.3210"
                                 y3="-1.1480"
                                 z3="-1.7260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="2.7940"
                                 y3="-2.2960"
                                 z3="1.7340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="0.3260"
                                 y3="2.0430"
                                 z3="-1.5960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="0.6470"
                                 y3="3.7130"
                                 z3="1.3480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="0.9610"
                                 y3="-2.6900"
                                 z3="0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="1.1650"
                                 y3="-5.0180"
                                 z3="0.7710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="2.4070"
                                 y3="-4.5170"
                                 z3="-0.7750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.7790"
                                 y3="-2.1500"
                                 z3="0.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-3.0360"
                                 y3="-4.2240"
                                 z3="0.6720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-3.8820"
                                 y3="-3.1520"
                                 z3="-0.8280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="-2.8420"
                                 y3="0.4710"
                                 z3="0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="-5.2450"
                                 y3="1.0090"
                                 z3="0.5950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="-5.0240"
                                 y3="-0.3270"
                                 z3="-0.8970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="-1.3670"
                                 y3="2.7860"
                                 z3="-0.0520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="-2.4470"
                                 y3="4.6510"
                                 z3="0.9530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="-1.5900"
                                 y3="5.1310"
                                 z3="-0.8360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="2.1880"
                                 y3="2.1660"
                                 z3="-0.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="3.9070"
                                 y3="3.4580"
                                 z3="0.9290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="3.2580"
                                 y3="4.2820"
                                 z3="-0.8290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="2.8020"
                                 y3="-0.5210"
                                 z3="-0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.2990"
                                 y3="-0.4270"
                                 z3="0.6520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="4.8170"
                                 y3="-1.7830"
                                 z3="-0.8480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8420"
                                 y3="4.8020"
                                 z3="0.5720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6570"
                                 y3="-3.1610"
                                 z3="1.1370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.4650"
                                 y3="-1.7160"
                                 z3="1.2980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.8580"
                                 y3="-4.7720"
                                 z3="-1.0450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.6040"
                                 y3="0.6670"
                                 z3="-0.1060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.6230"
                                 y3="-1.0980"
                                 z3="-1.7700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.041,.133,.025;1.826,.719,1.735;3.479,1.125,-1.629;-1.43,1.303,1.753;-3.034,2.275,-1.509;-.256,-1.691,1.781;-.653,-3.572,-1.651;-1.651,-.569,-1.698;-3.312,-1.23,1.824;1.321,-1.148,-1.726;2.794,-2.296,1.734;.326,2.043,-1.596;.647,3.713,1.348;.961,-2.69,.031;1.165,-5.018,.771;2.407,-4.517,-.775;-1.779,-2.15,.039;-3.036,-4.224,.672;-3.882,-3.152,-.828;-2.842,.471,.031;-5.245,1.009,.595;-5.024,-.327,-.897;-1.367,2.786,-.052;-2.447,4.651,.953;-1.59,5.131,-.836;2.188,2.166,-.059;3.907,3.458,.929;3.258,4.282,-.829;2.802,-.521,-.031;5.299,-.427,.652;4.817,-1.783,-.848;.842,4.802,.572;3.657,-3.161,1.137;-4.465,-1.716,1.298;-.858,-4.772,-1.045;5.604,.667,-.106;-5.623,-1.098,-1.77;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.540417 0.000000 3.942033 3.770112 0.000000 2.553179 3.308008 5.963882 0.000000 4.049314 6.046840 6.614837 3.762744 0.000000 2.549259 3.185112 5.788625 3.216068 5.854105 0.000000 4.125244 6.001926 6.255855 5.996380 6.314803 3.933751 0.000000 2.514835 5.053114 5.402897 3.932255 3.168082 3.912589 3.164842 0.000000 4.041878 5.495959 7.974140 3.156431 4.844708 3.090875 4.962950 3.949725 0.000000 2.519000 3.964749 3.135746 5.067430 5.543468 3.883404 3.126992 3.028004 5.837286 0.000000 4.049658 3.166583 4.845847 5.549355 8.085584 3.109780 4.996820 5.875302 6.199007 3.931823 0.000000 2.521302 3.885684 3.284086 3.853172 3.369123 5.068097 5.699973 3.277419 5.970257 3.345057 6.000570 0.000000 3.864449 3.240964 4.855975 3.207188 4.876480 5.496009 7.984687 5.735368 6.350867 5.790775 6.392706 3.399864 0.000000 2.969135 3.908084 4.863142 4.962481 6.556131 2.354058 2.492397 3.782939 4.858495 2.365251 2.532851 5.044962 6.544577 0.000000 5.324725 5.854860 6.989352 6.903143 8.718822 3.756098 3.355909 5.815447 5.958295 4.608280 3.315161 7.494287 8.765364 2.451285 0.000000 5.278300 5.835525 5.806089 7.415238 8.733527 4.648761 3.320241 5.736375 7.089861 3.665236 3.373083 6.930960 8.679725 2.465458 2.045405 0.000000 2.919706 4.909542 6.415171 3.870763 4.853036 2.358977 2.479125 2.352257 2.526403 3.705297 4.879208 4.968450 6.478713 2.792716 4.174732 4.877282 0.000000 5.373080 7.014432 8.737942 5.856238 6.855200 3.921016 3.391183 4.571012 3.219832 5.847703 6.231687 7.464728 8.775958 4.328977 4.276522 5.639673 2.506435 0.000000 5.187366 7.357641 8.550944 5.702709 5.534907 4.699923 3.358596 3.522237 3.324468 5.647444 7.201775 6.729421 8.507352 4.940240 5.613463 6.435647 2.485619 2.028522 0.000000 2.902752 4.975474 6.567980 2.377236 2.379681 3.797913 4.895579 2.342973 2.515780 4.799873 6.505459 3.892883 4.941475 4.945172 6.836137 7.285724 2.828369 4.742525 3.865955 0.000000 5.388327 7.168176 9.003766 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2.040924 0.000000 2.957998 2.333086 2.283695 4.137395 5.420670 4.922924 6.597756 4.990438 6.732645 3.809616 4.846806 2.417549 2.597603 5.009428 7.303786 6.724813 5.862981 8.285930 8.106626 5.308675 7.550884 7.676603 3.608667 5.355613 4.865001 0.000000 5.178687 3.533032 3.488472 5.814342 7.451229 6.675977 8.767605 7.349097 8.654035 5.911993 5.915683 4.604499 3.296693 6.876280 8.909888 8.291818 8.035693 10.357819 10.365697 7.434889 9.479887 9.870322 5.406387 6.465071 6.010920 2.366510 0.000000 5.319079 4.617325 3.264275 6.125235 6.639255 7.405203 8.812316 6.955979 8.976940 5.834508 7.074910 3.768028 3.446797 7.390845 9.665953 8.840222 8.215559 10.687351 10.307471 7.243847 9.221785 9.478345 4.922639 5.988214 4.921784 2.493042 2.047130 0.000000 2.837952 2.368318 2.391913 4.941605 6.637846 3.742139 4.885696 4.755040 6.428429 2.336561 2.503181 3.892801 4.946961 2.845643 4.852420 4.083819 4.862520 6.949004 7.227256 5.730850 8.215046 7.876158 5.321396 7.434369 7.202971 2.756401 4.239701 4.890148 0.000000 5.324781 3.814175 3.305157 7.034525 9.022728 5.807785 7.114853 7.337926 8.727412 4.690331 3.307402 5.990420 6.266189 4.932044 6.179110 5.208464 7.310443 9.159139 9.690551 8.213886 10.641489 10.439048 7.433340 9.266995 8.975736 4.111872 4.136136 5.341697 2.590431 0.000000 5.219517 4.677390 3.294946 7.437312 8.862420 5.714493 5.810872 6.635610 8.574732 3.660072 3.320003 5.947004 7.239981 4.057589 5.140378 3.645296 6.665484 8.362924 8.806087 8.032026 10.541412 9.948247 7.729892 9.869430 9.426197 4.809237 5.608379 6.262193 2.514032 2.078716 0.000000 4.768687 4.357948 5.031749 4.335867 5.073427 6.695247 8.792078 6.341576 7.430225 6.396307 7.452661 3.546627 1.351341 7.512450 9.827326 9.545019 7.448761 9.824335 9.356404 5.711576 7.172095 7.929348 3.055047 3.314436 2.829369 3.026280 3.365711 2.840820 5.704344 6.871222 7.821717 0.000000 5.016217 4.331809 5.104139 6.795905 9.017810 4.229327 5.149560 6.552141 7.264137 4.207830 1.359928 6.756217 7.507096 2.951863 3.129292 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9.045017 8.497872 3.730719 3.426473 4.369745 3.044367 1.365439 2.678140 6.343071 4.470955 10.441967 8.498346 0.000000 6.067807 8.430547 9.370593 5.979764 4.260067 6.462657 5.552994 4.007719 4.274925 6.944319 9.195603 6.729544 8.495913 7.009074 8.240147 8.784104 4.376702 4.735801 2.852606 3.665968 3.189915 1.309722 6.012530 7.110043 7.479163 8.636720 10.902414 10.426027 8.621930 11.207427 10.502995 9.060419 9.941077 3.336991 6.060456 11.486063 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">H6Mo7S24</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="Mo"
                                 id="a1"
                                 x3="0.051855"
                                 y3="0.13356"
                                 z3="0.02742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.851441"
                                 y3="0.687583"
                                 z3="1.732785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.503435"
                                 y3="1.061565"
                                 z3="-1.635418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.393255"
                                 y3="1.331174"
                                 z3="1.758345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-2.987083"
                                 y3="2.330811"
                                 z3="-1.500287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-0.274263"
                                 y3="-1.683828"
                                 z3="1.785108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-0.7140"
                                 y3="-3.558918"
                                 z3="-1.644915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="-1.656904"
                                 y3="-0.538153"
                                 z3="-1.691109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="-3.321187"
                                 y3="-1.166869"
                                 z3="1.83525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="1.303908"
                                 y3="-1.171545"
                                 z3="-1.725984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="2.764013"
                                 y3="-2.344654"
                                 z3="1.731058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="0.367879"
                                 y3="2.03722"
                                 z3="-1.595286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="0.726578"
                                 y3="3.7025"
                                 z3="1.347035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="0.919972"
                                 y3="-2.705825"
                                 z3="0.032706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="1.083065"
                                 y3="-5.03681"
                                 z3="0.773456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="2.330282"
                                 y3="-4.559418"
                                 z3="-0.77581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.809643"
                                 y3="-2.115689"
                                 z3="0.047041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-3.102905"
                                 y3="-4.16599"
                                 z3="0.684188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-3.932753"
                                 y3="-3.079399"
                                 z3="-0.814335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="-2.824443"
                                 y3="0.524351"
                                 z3="0.040209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="-5.215802"
                                 y3="1.106583"
                                 z3="0.609729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="-5.022948"
                                 y3="-0.233976"
                                 z3="-0.882086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="-1.307466"
                                 y3="2.811885"
                                 z3="-0.047595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="-2.35066"
                                 y3="4.69686"
                                 z3="0.959015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="-1.489351"
                                 y3="5.160193"
                                 z3="-0.832308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="2.235546"
                                 y3="2.126824"
                                 z3="-0.062858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="3.98033"
                                 y3="3.387583"
                                 z3="0.920291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="3.342277"
                                 y3="4.222478"
                                 z3="-0.836575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="2.800261"
                                 y3="-0.570965"
                                 z3="-0.034905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.300214"
                                 y3="-0.522415"
                                 z3="0.642005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="4.789803"
                                 y3="-1.870088"
                                 z3="-0.856099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.939621"
                                 y3="4.787362"
                                 z3="0.569984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.609563"
                                 y3="-3.22562"
                                 z3="1.132436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.484174"
                                 y3="-1.631911"
                                 z3="1.312299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.939488"
                                 y3="-4.754662"
                                 z3="-1.037779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.623374"
                                 y3="0.565439"
                                 z3="-0.117315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.638096"
                                 y3="-0.994295"
                                 z3="-1.753222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0519,.1336,.0274;1.8514,.6876,1.7328;3.5034,1.0616,-1.6354;-1.3933,1.3312,1.7583;-2.9871,2.3308,-1.5003;-.2743,-1.6838,1.7851;-.714,-3.5589,-1.6449;-1.6569,-.5382,-1.6911;-3.3212,-1.1669,1.8353;1.3039,-1.1715,-1.726;2.764,-2.3447,1.7311;.3679,2.0372,-1.5953;.7266,3.7025,1.347;.92,-2.7058,.0327;1.0831,-5.0368,.7735;2.3303,-4.5594,-.7758;-1.8096,-2.1157,.047;-3.1029,-4.166,.6842;-3.9328,-3.0794,-.8143;-2.8244,.5244,.0402;-5.2158,1.1066,.6097;-5.0229,-.234,-.8821;-1.3075,2.8119,-.0476;-2.3507,4.6969,.959;-1.4894,5.1602,-.8323;2.2355,2.1268,-.0629;3.9803,3.3876,.9203;3.3423,4.2225,-.8366;2.8003,-.571,-.0349;5.3002,-.5224,.642;4.7898,-1.8701,-.8561;.9396,4.7874,.57;3.6096,-3.2256,1.1324;-4.4842,-1.6319,1.3123;-.9395,-4.7547,-1.0378;5.6234,.5654,-.1173;-5.6381,-.9943,-1.7532;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20332.6461 -20443.0789 -3881.5674 284.9896 457.6525 9.0097 -39.5242 32.4031 -11.5689 -7167.7317 -4188.6877 -4030.5260 121.4714 -37.9903 4.0643</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>
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                                 id="a1"
                                 x3="0.024697"
                                 y3="0.134823"
                                 z3="-0.025031">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.811158"
                                 y3="0.69029"
                                 z3="1.660984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.489094"
                                 y3="1.151141"
                                 z3="-1.649283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.484932"
                                 y3="1.217719"
                                 z3="1.689196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-3.076704"
                                 y3="2.169945"
                                 z3="-1.601418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-0.230235"
                                 y3="-1.646686"
                                 z3="1.767828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-0.538622"
                                 y3="-3.475603"
                                 z3="-1.710007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="-1.717188"
                                 y3="-0.605015"
                                 z3="-1.717986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="-3.380988"
                                 y3="-1.334845"
                                 z3="1.752604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="1.368511"
                                 y3="-1.088428"
                                 z3="-1.758639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="2.848801"
                                 y3="-2.305783"
                                 z3="1.726129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="0.272453"
                                 y3="2.069929"
                                 z3="-1.668698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="0.520988"
                                 y3="3.676652"
                                 z3="1.293931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="1.027403"
                                 y3="-2.611301"
                                 z3="0.034445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="0.913568"
                                 y3="-4.904212"
                                 z3="0.92725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a16"
                                 x3="2.223929"
                                 y3="-4.69171"
                                 z3="-0.606395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.740699"
                                 y3="-2.170091"
                                 z3="0.051259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-2.256272"
                                 y3="-4.395577"
                                 z3="0.976296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-3.497582"
                                 y3="-3.832886"
                                 z3="-0.524576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="-2.932889"
                                 y3="0.40549"
                                 z3="0.012797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="-5.21749"
                                 y3="1.244674"
                                 z3="0.597932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="-5.278917"
                                 y3="-0.250587"
                                 z3="-0.834668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-1.458207"
                                 y3="2.707174"
                                 z3="-0.121843">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-2.72098"
                                 y3="4.396278"
                                 z3="1.017493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="-1.845673"
                                 y3="5.079374"
                                 z3="-0.676965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="2.124094"
                                 y3="2.155295"
                                 z3="-0.15004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="3.820347"
                                 y3="3.39993"
                                 z3="0.998176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="3.15843"
                                 y3="4.308357"
                                 z3="-0.692173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="2.860856"
                                 y3="-0.560057"
                                 z3="-0.058334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.353005"
                                 y3="-0.486319"
                                 z3="0.576659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="4.816817"
                                 y3="-1.82379"
                                 z3="-0.92203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.687034"
                                 y3="4.799337"
                                 z3="0.563177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.704424"
                                 y3="-3.194666"
                                 z3="1.151878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.472177"
                                 y3="-1.947324"
                                 z3="1.226099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.722831"
                                 y3="-4.697834"
                                 z3="-1.141791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.681518"
                                 y3="0.591236"
                                 z3="-0.195379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.287739"
                                 y3="0.497069"
                                 z3="-1.973878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0247,.1348,-.025;1.8112,.6903,1.661;3.4891,1.1511,-1.6493;-1.4849,1.2177,1.6892;-3.0767,2.1699,-1.6014;-.2302,-1.6467,1.7678;-.5386,-3.4756,-1.71;-1.7172,-.605,-1.718;-3.381,-1.3348,1.7526;1.3685,-1.0884,-1.7586;2.8488,-2.3058,1.7261;.2725,2.0699,-1.6687;.521,3.6767,1.2939;1.0274,-2.6113,.0344;.9136,-4.9042,.9273;2.2239,-4.6917,-.6064;-1.7407,-2.1701,.0513;-2.2563,-4.3956,.9763;-3.4976,-3.8329,-.5246;-2.9329,.4055,.0128;-5.2175,1.2447,.5979;-5.2789,-.2506,-.8347;-1.4582,2.7072,-.1218;-2.721,4.3963,1.0175;-1.8457,5.0794,-.677;2.1241,2.1553,-.15;3.8203,3.3999,.9982;3.1584,4.3084,-.6922;2.8609,-.5601,-.0583;5.353,-.4863,.5767;4.8168,-1.8238,-.922;.687,4.7993,.5632;3.7044,-3.1947,1.1519;-4.4722,-1.9473,1.2261;-.7228,-4.6978,-1.1418;5.6815,.5912,-.1954;-5.2877,.4971,-1.9739;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.918512 0.000000 5.398029 3.886496 3.333206 7.134345 9.102734 5.825625 6.991132 7.434186 8.853558 4.657505 3.301934 6.114576 6.418193 4.849782 6.272902 5.373644 7.309704 8.564059 9.526024 8.352803 10.711310 10.727776 7.555060 9.445811 9.185287 4.234629 4.198768 5.423562 2.572831 0.000000 5.254064 4.693245 3.337958 7.468689 8.872381 5.721839 5.659515 6.694189 8.636940 3.623739 3.334389 6.030737 7.322533 3.986813 5.305110 3.879131 6.638391 7.761851 8.562924 8.117976 10.602503 10.217947 7.781122 9.963402 9.597005 4.866194 5.653972 6.356596 2.483701 2.079037 0.000000 4.747880 4.399216 5.104493 4.337435 5.075914 6.621463 8.668576 6.339637 7.455986 6.365611 7.517208 3.550044 1.349812 7.437269 9.713019 9.685552 7.397896 9.663341 9.654506 5.719497 6.892042 7.940294 3.073834 3.461708 2.833898 3.092697 3.459077 2.815095 5.816776 7.050506 7.945234 0.000000 5.100098 4.351612 5.174834 6.832808 9.074325 4.272842 5.125694 6.658550 7.350025 4.285305 1.360870 6.888398 7.574263 2.958955 3.280531 2.743088 5.648936 6.083002 7.422042 7.636266 9.980738 9.659936 7.943981 9.946171 10.129560 5.728395 6.597406 7.745579 3.019500 3.222396 2.723566 8.564770 0.000000 5.111020 6.828355 9.013885 4.376709 5.185952 4.286948 5.140934 4.249634 1.357583 6.615133 7.346784 6.857819 7.520997 5.666240 6.151320 7.465087 2.981751 3.311582 2.751371 3.062228 3.337504 2.788639 5.706603 6.584185 7.739164 7.888981 9.869703 10.051839 7.572823 9.954422 9.534942 8.519058 8.271528 0.000000 5.016027 6.580922 7.225536 6.602200 7.274500 4.244766 1.360387 4.251108 5.172332 4.216874 5.167536 6.860819 8.809758 2.966558 2.646002 2.995010 2.974712 2.632317 2.971251 5.679907 7.651274 6.374186 7.511006 9.558137 9.852443 7.486917 9.528574 9.817221 5.580134 7.589843 6.244688 9.751456 5.207784 5.218218 0.000000 5.677760 4.293667 2.689620 7.436538 9.009757 6.619010 7.584419 7.647888 9.467494 4.885395 4.484328 5.797860 6.194264 5.654189 7.361630 6.327193 7.923072 9.447203 10.194955 8.618924 10.947360 11.011289 7.447031 9.303299 8.776896 3.886335 3.574534 4.519930 3.049654 1.365683 2.666099 6.574829 4.478510 10.562310 8.359764 0.000000 5.670203 7.977712 8.807154 5.329051 2.797483 6.646382 6.197246 3.745518 4.569276 6.845859 9.367460 5.786429 7.384418 7.319586 8.720470 9.231391 4.878156 6.467713 4.904452 3.082301 2.679189 1.362669 4.793736 5.544401 5.875995 7.810977 10.010841 9.354488 8.437205 10.986252 10.420883 7.787430 10.210693 4.108534 6.965470 11.112898 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">H6Mo7S24</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="Mo"
                                 id="a1"
                                 x3="-0.005001"
                                 y3="0.176902"
                                 z3="-0.020443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.542338"
                                 y3="1.198462"
                                 z3="1.683902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.018862"
                                 y3="2.178031"
                                 z3="-1.609431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.765372"
                                 y3="0.749083"
                                 z3="1.701161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-3.560861"
                                 y3="1.252536"
                                 z3="-1.583862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="0.264513"
                                 y3="-1.63062"
                                 z3="1.74402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="0.502577"
                                 y3="-3.414626"
                                 z3="-1.762549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="-1.456305"
                                 y3="-1.008106"
                                 z3="-1.734236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="-2.841638"
                                 y3="-2.243588"
                                 z3="1.715448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="1.637292"
                                 y3="-0.577278"
                                 z3="-1.764478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="3.402579"
                                 y3="-1.369848"
                                 z3="1.71006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="-0.326005"
                                 y3="2.126968"
                                 z3="-1.633472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="-0.55647"
                                 y3="3.689242"
                                 z3="1.354284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="1.749468"
                                 y3="-2.162203"
                                 z3="0.003594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="2.303067"
                                 y3="-4.403952"
                                 z3="0.86126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="3.497599"
                                 y3="-3.796868"
                                 z3="-0.661507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.027884"
                                 y3="-2.541145"
                                 z3="0.011184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-0.87838"
                                 y3="-4.835121"
                                 z3="0.89979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-2.227708"
                                 y3="-4.631727"
                                 z3="-0.599555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="-2.914396"
                                 y3="-0.420428"
                                 z3="0.004518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="-5.344759"
                                 y3="-0.287669"
                                 z3="0.589088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="-4.969192"
                                 y3="-1.713612"
                                 z3="-0.866095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="-2.168786"
                                 y3="2.211344"
                                 z3="-0.087164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="-3.86765"
                                 y3="3.444349"
                                 z3="1.070123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="-3.225564"
                                 y3="4.378523"
                                 z3="-0.608869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="1.419964"
                                 y3="2.720137"
                                 z3="-0.103137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="2.682119"
                                 y3="4.383798"
                                 z3="1.073294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="1.787547"
                                 y3="5.088772"
                                 z3="-0.607006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="2.910928"
                                 y3="0.333016"
                                 z3="-0.047934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.274366"
                                 y3="1.11453"
                                 z3="0.602341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="5.149898"
                                 y3="-0.296708"
                                 z3="-0.919274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.721608"
                                 y3="4.823493"
                                 z3="0.641404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.479486"
                                 y3="-1.963824"
                                 z3="1.127452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.708277"
                                 y3="-3.137094"
                                 z3="1.173585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.679323"
                                 y3="-4.646806"
                                 z3="-1.213783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.277849"
                                 y3="2.253259"
                                 z3="-0.151565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.192716"
                                 y3="-0.982357"
                                 z3="-1.994001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.005,.1769,-.0204;1.5423,1.1985,1.6839;3.0189,2.178,-1.6094;-1.7654,.7491,1.7012;-3.5609,1.2525,-1.5839;.2645,-1.6306,1.744;.5026,-3.4146,-1.7625;-1.4563,-1.0081,-1.7342;-2.8416,-2.2436,1.7154;1.6373,-.5773,-1.7645;3.4026,-1.3698,1.7101;-.326,2.127,-1.6335;-.5565,3.6892,1.3543;1.7495,-2.1622,.0036;2.3031,-4.404,.8613;3.4976,-3.7969,-.6615;-1.0279,-2.5411,.0112;-.8784,-4.8351,.8998;-2.2277,-4.6317,-.5996;-2.9144,-.4204,.0045;-5.3448,-.2877,.5891;-4.9692,-1.7136,-.8661;-2.1688,2.2113,-.0872;-3.8676,3.4443,1.0701;-3.2256,4.3785,-.6089;1.42,2.7201,-.1031;2.6821,4.3838,1.0733;1.7875,5.0888,-.607;2.9109,.333,-.0479;5.2744,1.1145,.6023;5.1499,-.2967,-.9193;-.7216,4.8235,.6414;4.4795,-1.9638,1.1275;-3.7083,-3.1371,1.1736;.6793,-4.6468,-1.2138;5.2778,2.2533,-.1516;-5.1927,-.9824,-1.994;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0487294 0.0453481 0.0267927</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37.</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.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="37">Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="37">95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.26062175e+00 -7.59557506e-01 -1.52067220e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">42 16 16 16 16 16 16 16 16 16 16 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004317116 -0.000182111 -0.001364746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000337804 0.000170925 0.000614044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001425033 -0.000299389 0.001431138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907555 -0.001430396 -0.001731046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001572956 -0.000296802 0.000816426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402597 0.000269714 0.000139788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000371875 0.000297137 0.000302077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002340461 0.002246016 0.002241006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112894 0.001599549 -0.002567629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736323 -0.000516886 -0.000373634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442006 0.000193914 -0.000298381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000702407 -0.000081745 0.000007691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501869 0.000158646 -0.000053596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004679791 0.002144441 -0.003152578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003534751 -0.000152995 -0.003196075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004880645 0.000791553 0.004554747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003756636 -0.004489379 0.001108376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417181 0.002462509 -0.002076838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005985366 -0.007196905 0.002539545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020878173 -0.003899271 -0.001146405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032469485 0.015437969 0.008715125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046356535 0.002566755 0.003988565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808553 -0.003047938 -0.001583701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001184034 0.002359189 -0.003900481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002129873 -0.003122653 0.005248034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001414594 0.001601129 -0.002467442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001298793 0.001587265 -0.003121805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073414 -0.003289543 0.004382385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004709944 -0.001663924 -0.000457357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001626628 -0.000993979 0.000475993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001898379 0.001202053 0.000066298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140606 0.000451603 0.000214164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430961 0.000474238 0.000796993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037135 -0.000197208 0.000789417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467687 -0.000046659 -0.000474341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000628238 -0.000255924 -0.000517148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035153179 -0.004850897 -0.009948610</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046356535</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007248695</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-10036.5694970558</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694877423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009313477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5632874937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006200248594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5685482433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005260749585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5693451949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000796951550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694401926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094997762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694901574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049964729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694983964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008239047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694984267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694986892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694986969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694986994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000273</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">-10036.5694987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">-0.0000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.701977655275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.966003674304e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693722369908e+04</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">NGot= 14898167808 LenX= 14896201218 LenY= 14895233946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 350 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="37">Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="37">95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1017644.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-18T05:54:15.000</scalar>
               </property>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11030730e-01 -4.62420223e-01 -3.36473710e-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">0.2822 -1.1754 -0.8552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4807</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-456.8836 -474.0939 -475.9711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7817 11.3919 2.0721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0993 -5.1110 -6.9882 12.7817 11.3919 2.0721</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.1381 11.5609 -19.2481 3.9415 -3.5029 -18.0824 -22.7706 -6.6917 -15.6499 -7.1357</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21275.3006 -20301.7266 -3874.6175 446.4604 330.4925 23.2322 -86.1898 51.3406 -13.1018 -6915.6199 -4184.0925 -4025.3526 115.4714 22.4604 11.3263</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="612">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="610">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
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               <property dictRef="cc:occupiedorbs">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0247,.1348,-.025;1.8112,.6903,1.661;3.4891,1.1511,-1.6493;-1.4849,1.2177,1.6892;-3.0767,2.1699,-1.6014;-.2302,-1.6467,1.7678;-.5386,-3.4756,-1.71;-1.7172,-.605,-1.718;-3.381,-1.3348,1.7526;1.3685,-1.0884,-1.7586;2.8488,-2.3058,1.7261;.2725,2.0699,-1.6687;.521,3.6767,1.2939;1.0274,-2.6113,.0344;.9136,-4.9042,.9273;2.2239,-4.6917,-.6064;-1.7407,-2.1701,.0513;-2.2563,-4.3956,.9763;-3.4976,-3.8329,-.5246;-2.9329,.4055,.0128;-5.2175,1.2447,.5979;-5.2789,-.2506,-.8347;-1.4582,2.7072,-.1218;-2.721,4.3963,1.0175;-1.8457,5.0794,-.677;2.1241,2.1553,-.15;3.8203,3.3999,.9982;3.1584,4.3084,-.6922;2.8609,-.5601,-.0583;5.353,-.4863,.5767;4.8168,-1.8238,-.922;.687,4.7993,.5632;3.7044,-3.1947,1.1519;-4.4722,-1.9473,1.2261;-.7228,-4.6978,-1.1418;5.6815,.5912,-.1954;-5.2877,.4971,-1.9739;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODE0101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">RRABBAN</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Checking optimization</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H6Mo7S24)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM06L</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen/Auto</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">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UM06L/Gen/Auto</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.024697"
                        y3="0.134823"
                        z3="-0.025031">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.811158"
                        y3="0.69029"
                        z3="1.660984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a3"
                        x3="3.489094"
                        y3="1.151141"
                        z3="-1.649283">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.484932"
                        y3="1.217719"
                        z3="1.689196">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a5"
                        x3="-3.076704"
                        y3="2.169945"
                        z3="-1.601418">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a6"
                        x3="-0.230235"
                        y3="-1.646686"
                        z3="1.767828">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a7"
                        x3="-0.538622"
                        y3="-3.475603"
                        z3="-1.710007">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a8"
                        x3="-1.717188"
                        y3="-0.605015"
                        z3="-1.717986">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a9"
                        x3="-3.380988"
                        y3="-1.334845"
                        z3="1.752604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a10"
                        x3="1.368511"
                        y3="-1.088428"
                        z3="-1.758639">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a11"
                        x3="2.848801"
                        y3="-2.305783"
                        z3="1.726129">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a12"
                        x3="0.272453"
                        y3="2.069929"
                        z3="-1.668698">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a13"
                        x3="0.520988"
                        y3="3.676652"
                        z3="1.293931">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a14"
                        x3="1.027403"
                        y3="-2.611301"
                        z3="0.034445">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a15"
                        x3="0.913568"
                        y3="-4.904212"
                        z3="0.92725">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a16"
                        x3="2.223929"
                        y3="-4.69171"
                        z3="-0.606395">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a17"
                        x3="-1.740699"
                        y3="-2.170091"
                        z3="0.051259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a18"
                        x3="-2.256272"
                        y3="-4.395577"
                        z3="0.976296">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a19"
                        x3="-3.497582"
                        y3="-3.832886"
                        z3="-0.524576">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a20"
                        x3="-2.932889"
                        y3="0.40549"
                        z3="0.012797">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a21"
                        x3="-5.21749"
                        y3="1.244674"
                        z3="0.597932">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a22"
                        x3="-5.278917"
                        y3="-0.250587"
                        z3="-0.834668">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a23"
                        x3="-1.458207"
                        y3="2.707174"
                        z3="-0.121843">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a24"
                        x3="-2.72098"
                        y3="4.396278"
                        z3="1.017493">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a25"
                        x3="-1.845673"
                        y3="5.079374"
                        z3="-0.676965">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a26"
                        x3="2.124094"
                        y3="2.155295"
                        z3="-0.15004">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a27"
                        x3="3.820347"
                        y3="3.39993"
                        z3="0.998176">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a28"
                        x3="3.15843"
                        y3="4.308357"
                        z3="-0.692173">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a29"
                        x3="2.860856"
                        y3="-0.560057"
                        z3="-0.058334">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a30"
                        x3="5.353005"
                        y3="-0.486319"
                        z3="0.576659">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a31"
                        x3="4.816817"
                        y3="-1.82379"
                        z3="-0.92203">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="0.687034"
                        y3="4.799337"
                        z3="0.563177">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="3.704424"
                        y3="-3.194666"
                        z3="1.151878">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.472177"
                        y3="-1.947324"
                        z3="1.226099">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.722831"
                        y3="-4.697834"
                        z3="-1.141791">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="5.681518"
                        y3="0.591236"
                        z3="-0.195379">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.287739"
                        y3="0.497069"
                        z3="-1.973878">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="H6Mo7S24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1441.1400000000008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0247,.1348,-.025;1.8112,.6903,1.661;3.4891,1.1511,-1.6493;-1.4849,1.2177,1.6892;-3.0767,2.1699,-1.6014;-.2302,-1.6467,1.7678;-.5386,-3.4756,-1.71;-1.7172,-.605,-1.718;-3.381,-1.3348,1.7526;1.3685,-1.0884,-1.7586;2.8488,-2.3058,1.7261;.2725,2.0699,-1.6687;.521,3.6767,1.2939;1.0274,-2.6113,.0344;.9136,-4.9042,.9273;2.2239,-4.6917,-.6064;-1.7407,-2.1701,.0513;-2.2563,-4.3956,.9763;-3.4976,-3.8329,-.5246;-2.9329,.4055,.0128;-5.2175,1.2447,.5979;-5.2789,-.2506,-.8347;-1.4582,2.7072,-.1218;-2.721,4.3963,1.0175;-1.8457,5.0794,-.677;2.1241,2.1553,-.15;3.8203,3.3999,.9982;3.1584,4.3084,-.6922;2.8609,-.5601,-.0583;5.353,-.4863,.5767;4.8168,-1.8238,-.922;.687,4.7993,.5632;3.7044,-3.1947,1.1519;-4.4722,-1.9473,1.2261;-.7228,-4.6978,-1.1418;5.6815,.5912,-.1954;-5.2877,.4971,-1.9739;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Checking optimization</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "6.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 22 23 23 24 26 26 26 27 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 37 24 25 25 27 28 29 28 30 31 31 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">2.5185 2.5279 2.5403 2.5392 2.5115 2.551 2.9241 2.9043 2.9702 2.9708 2.9164 2.9202 2.3503 2.3709 2.2626 2.4195 2.3594 2.345 2.3958 2.2577 2.3488 2.3456 2.4985 2.5003 1.3604 2.3623 2.3441 2.5065 2.5013 1.3576 2.3771 2.3232 2.5045 2.4964 1.3609 2.4071 2.3963 2.6194 2.64 1.3498 2.4632 2.484 2.8031 2.7528 2.0284 2.4646 2.4866 2.8384 2.0273 2.5032 2.5792 2.7369 2.0717 1.3627 2.397 2.4669 2.0258 2.3968 2.4494 2.815 2.0299 2.5728 2.4837 2.079 1.3657</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="204">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 20 21 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="204">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="204">4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 37 37 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="204">82.828 75.7223 100.9521 101.2534 87.1497 126.0599 132.6652 100.6565 76.2251 99.6291 99.7864 126.3918 87.659 99.3334 133.6036 101.3835 101.4955 87.4203 125.4615 126.0401 86.482 76.4036 81.8399 88.5769 83.5773 131.8433 126.1079 82.6891 87.526 125.8718 131.7849 85.5651 133.8048 132.6851 92.051 94.5213 115.2636 113.8697 112.6203 113.6912 130.8603 75.9981 133.6671 95.9719 96.303 96.4545 100.8441 95.3098 98.7482 97.9826 87.1288 96.21 96.2287 95.494 98.5434 149.9667 161.1689 108.7673 111.7408 80.8407 95.167 142.3974 94.3284 77.5785 84.3812 80.3327 130.6698 109.0865 151.2086 105.8323 92.6017 84.3956 85.763 134.0203 95.6647 137.445 127.5205 107.1311 122.7271 95.9487 98.6939 148.609 162.5706 108.8096 113.1945 81.3915 93.5275 140.6836 94.4684 79.2551 83.8852 80.0609 131.774 107.104 95.1615 151.817 106.0592 134.6485 84.7928 85.2764 93.8245 126.2337 123.885 137.442 107.8718 96.7945 97.1138 151.4449 105.1911 110.7782 81.6772 92.5782 106.1774 151.5512 81.4385 166.0084 134.6395 81.7095 84.9143 107.8514 142.2281 96.8617 92.6807 84.673 83.6046 135.7154 133.187 98.9563 122.5116 102.787 133.4604 98.1066 100.5036 99.9713 85.739 149.0526 156.6912 110.2923 109.6541 79.9955 94.2719 141.5153 91.793 95.8264 88.2093 84.3795 101.3251 150.548 102.8791 133.7714 83.1277 83.3618 106.5814 137.3191 98.9295 86.4838 148.0676 157.2882 108.3169 111.2998 81.7724 92.7957 140.7771 91.7432 96.9465 89.3523 84.1426 150.3378 102.5533 100.8665 82.4421 82.5842 134.1853 107.4616 138.1238 95.2433 98.8332 158.6099 152.8587 102.6393 111.486 81.2738 94.2236 103.5776 150.362 81.1642 164.9856 136.2294 83.7138 85.7972 111.1624 91.5709 144.0345 97.796 134.1516 81.2744 84.0631 123.0623 131.162 99.0383 103.5275 133.2812 96.6668 99.3298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="204">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">2 4 6 14 17 20 7 7 1 5 3 2 4 6 14 17 20 7 7 1 5 3</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">4 2 2 8 10 12 1 1 5 1 1 4 2 2 8 10 12 1 1 5 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="22">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.4571</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="g:lll">183.7801</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.9757</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.1542</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.0911</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">186.5723</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">194.0373</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">194.6426</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.504</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">185.7103</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">185.4133</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">183.5375</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.7678</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">183.8455</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.911</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">185.2831</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">185.4534</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.8574</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.7338</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">199.669</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">171.372</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">188.5704</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="354">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="354">2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 2 2 2 6 6 6 10 10 10 12 12 12 14 14 14 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 1 1 35 35 35 35 35 35 35 35 35 35 35 35 1 34 34 34 34 34 34 34 34 34 34 34 34 34 1 33 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 1 4 5 8 9 17 23 8 8 8 8 9 9 9 9 17 17 17 17 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 1 2 3 10 11 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="354">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="354">14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 20 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="354">7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 22 5 9 22 5 9 22 5 9 22 5 9 22 5 9 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 23 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 5 8 21 22 23 29 1 6 10 15 16 17 1 2 3 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 37 37 37 37 37 37 37 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="354">-177.312 0.8306 94.416 -101.2354 103.7565 -78.1009 15.4846 179.8332 2.8301 -179.0273 -85.4418 78.9068 -74.4278 103.7148 -162.6997 1.6489 46.0674 -135.79 -42.2045 122.1441 -133.119 45.0236 138.6091 -57.0423 -103.2808 78.9854 -15.2776 -178.9539 177.3416 -0.3923 -94.6553 101.6685 -1.5229 -179.2568 86.4802 -77.196 76.1716 -101.5623 164.1748 0.4985 133.2692 -44.4647 -138.7276 57.5961 -45.2813 136.9848 42.7219 -120.9544 110.1089 -68.363 -158.0474 177.9451 -0.5268 -90.2112 -79.7211 101.807 12.1226 2.7375 -175.7345 94.5811 -138.7805 42.7475 -46.9369 40.2357 -138.2363 132.0793 -178.8127 9.8153 -59.2327 72.0476 -98.8374 89.7905 20.7425 152.0229 0.5828 -170.7892 120.1628 -108.5569 65.8836 -105.4885 -174.5365 -43.2561 -42.1538 146.4742 77.4261 -151.2935 136.632 -34.74 -103.788 27.4924 136.0111 -35.3609 -104.4089 26.8715 178.7474 -9.8231 59.8281 -71.0245 99.0491 -89.5214 -19.8702 -150.7228 -69.2457 102.1838 171.8349 40.9824 -1.9487 169.4808 -120.868 108.2794 41.8418 -146.7287 -77.0775 152.0699 -137.1853 34.2442 103.8954 -26.9571 -137.0328 34.3968 104.0479 -26.8046 -109.017 65.7437 -22.8697 159.9695 -176.1873 -1.4266 -90.04 92.7992 82.2803 -102.959 168.4276 -8.7332 -0.9109 173.8498 85.2364 -91.9244 140.1097 -45.1296 -133.743 49.0962 -38.0405 136.7202 48.1068 -129.054 -77.052 -79.0451 -76.5703 -143.5048 -87.246 163.7434 6.317 55.0256 159.3602 143.5221 86.7469 -162.2227 -4.908 -53.6136 -158.7572 78.661 146.538 -159.2757 88.997 -155.1369 -64.9008 -16.3694 -138.5971 168.2361 47.6905 -82.5225 60.9922 12.6528 163.8635 -78.424 -145.0111 161.2864 -88.7619 65.1163 16.5368 157.5863 139.9416 -167.0035 -60.6075 83.2449 -162.1229 -61.7049 -12.839 -57.2354 -169.5458 20.0255 -113.5428 85.2657 101.8818 58.9185 169.3652 -19.8718 -83.3011 -100.9104 114.055 37.704 93.1827 -17.951 82.3596 -171.225 -121.6567 133.663 -170.8583 78.0081 178.3186 -75.2659 -25.6977 -38.4937 -94.526 18.0423 171.5232 121.5564 -81.4296 -134.4332 169.5345 -77.8971 75.5837 25.617 -177.3691 -0.1973 -120.483 153.0613 114.0416 -47.8446 119.744 -0.5417 -86.9974 -126.0171 72.0967 -152.5839 87.1304 0.6747 -38.345 159.7688 -112.4831 127.2311 40.7755 1.7558 -160.1304 46.7383 -73.5474 -160.0031 160.9772 -0.909 -0.6688 -113.8885 -48.5298 111.4943 152.7421 118.6994 5.4797 70.8384 -129.1376 -87.8898 -103.1421 143.6382 -151.0031 9.0209 50.2687 -149.4003 97.38 162.7387 -37.2372 4.0105 47.7233 -65.4964 -0.1377 159.8863 -158.8659 1.7509 116.1511 -113.3853 -152.1578 49.9917 -118.4782 -4.078 126.3856 87.6131 -70.2374 -46.3273 68.0729 -161.4635 159.764 1.9135 101.9086 -143.6912 -13.2276 -52.0001 150.1494 148.9503 -96.6496 33.814 -4.9584 -162.8089 -80.5052 127.1968 14.3677 -66.353 -173.6429 -120.0674 33.9548 -7.6698 -100.7391 162.8096 115.8692 111.5086 18.4393 -78.0121 -124.9525 39.3877 -53.6816 -150.133 162.9267 -152.9625 113.9682 17.5168 -29.4235 -109.7422 157.1885 60.7371 13.7967 7.4271 -114.5761 -40.8378 154.5014 109.6799 99.8151 -22.1881 51.5502 -113.1107 -157.9322 -163.6699 74.3269 148.0651 -16.5957 -61.4172 -115.6436 122.3532 -163.9085 31.4306 -13.3909 -81.1423 -94.3414 7.1874 72.6724 -173.0986 157.4918 -39.6345</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="354">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="645">4.75956 4.77726 4.80055 4.79840 4.74549 4.82060 5.52550 5.48726 5.61344 5.61502 5.51125 5.51831 4.44148 4.48027 4.27574 4.57216 4.45883 4.43098 4.52697 4.26657 4.43846 4.43259 4.72119 4.72505 2.57075 4.46417 4.42956 4.73674 4.72718 2.56544 4.49232 4.39023 4.73305 4.71748 2.57167 4.54912 4.52813 4.94978 4.98885 2.55079 4.65451 4.69423 5.29736 5.20187 3.83307 4.65740 4.69883 5.36463 3.83102 4.73028 4.87418 5.17131 3.91520 2.57506 4.52931 4.66222 3.82833 4.52945 4.62849 5.31986 3.83600 4.86211 4.69359 3.92881 2.58077 1.44540 1.32137 1.76196 1.76712 1.52100 2.20007 2.31523 1.75645 1.33032 1.73874 1.74133 2.20590 1.52982 1.73343 2.33157 1.76976 1.77154 1.52616 2.18946 2.19958 1.50926 1.33382 1.42840 1.54631 1.45872 2.30113 2.20138 1.44344 1.52792 2.19714 2.30035 1.49346 2.33568 2.31597 1.60619 1.64988 2.01214 1.98747 1.96554 1.98448 2.28348 1.32624 2.33281 1.67515 1.68101 1.68333 1.75996 1.66349 1.72348 1.71005 1.52072 1.67871 1.67961 1.66634 1.72005 2.61784 2.81244 1.89835 1.95018 1.41092 1.66141 2.48573 1.64621 1.35382 1.47288 1.40224 2.28045 1.90390 2.63876 1.84674 1.61608 1.47300 1.49685 2.33905 1.67010 2.39877 2.22605 1.86953 2.14176 1.67438 1.72268 2.59341 2.83759 1.89892 1.97595 1.42081 1.63197 2.45504 1.64918 1.38317 1.46397 1.39721 2.29965 1.86912 1.66114 2.64967 1.85112 2.35027 1.48027 1.48848 1.63703 2.20272 2.16242 2.39919 1.88295 1.68957 1.69462 2.64283 1.83607 1.93331 1.42511 1.61521 1.85346 2.64534 1.42174 2.89752 2.35020 1.42616 1.48212 1.88212 2.48229 1.69030 1.61802 1.47781 1.45939 2.36820 2.32444 1.72717 2.13810 1.79409 2.32956 1.71228 1.75418 1.74478 1.49652 2.60158 2.73477 1.92520 1.91354 1.39633 1.64555 2.47014 1.60180 1.67256 1.53930 1.47270 1.76819 2.62772 1.79573 2.33509 1.45092 1.45497 1.86026 2.39645 1.72659 1.50968 2.58497 2.74469 1.89034 1.94257 1.42724 1.62023 2.45766 1.60148 1.69178 1.55932 1.46862 2.62325 1.78924 1.76057 1.43874 1.44137 2.34200 1.87599 2.41089 1.66232 1.72514 2.76827 2.66790 1.79134 1.94580 1.41859 1.64453 1.80769 2.62427 1.41662 2.87935 2.37776 1.46095 1.49728 1.94027 1.59814 2.51392 1.70694 2.34147 1.41844 1.46719 2.14783 2.28927 1.72871 1.80683 2.32604 1.68715 1.73363 3.18415 3.20736 3.08849 3.00503 3.02138 3.25607 3.38639 3.39706 3.11572 3.24130 3.23627 3.20321 3.08526 3.20902 3.03510 3.23383 3.23641 3.17413 3.10181 3.48456 2.99057 3.29092 -3.09470 0.01435 1.64813 -1.76710 1.81117 -1.36296 0.27082 3.13877 0.04956 -3.12458 -1.49079 1.37716 -1.29915 1.80990 -2.83950 0.02845 0.80411 -2.37002 -0.73624 2.13171 -2.32349 0.78557 2.41935 -0.99588 -1.80292 1.37845 -0.26758 -3.12235 3.09521 -0.00660 -1.65264 1.77578 -0.02668 -3.12849 1.50866 -1.34611 1.32992 -1.77189 2.86526 0.01049 2.32634 -0.77547 -2.42150 1.00691 -0.79058 2.39080 0.74476 -2.11001 1.92124 -1.19343 -2.75852 3.10536 -0.00931 -1.57440 -1.39132 1.77719 0.21211 0.04784 -3.06683 1.65127 -2.42249 0.74602 -0.81906 0.70219 -2.41249 2.30562 -3.12110 0.17152 -1.03382 1.25804 -1.72580 1.56682 0.36147 2.65334 0.00977 -2.98080 2.09705 -1.89428 1.14983 -1.84073 -3.04608 -0.75421 -0.73638 2.55624 1.35090 -2.64043 2.38438 -0.60618 -1.81153 0.48034 2.37398 -0.61659 -1.82193 0.46993 3.11953 -0.17140 1.04392 -1.24097 1.72879 -1.56213 -0.34681 -2.63170 -1.20919 1.78308 2.99840 0.71351 -0.03411 2.95815 -2.10972 1.88858 0.73032 -2.56061 -1.34529 2.65301 -2.39455 0.59771 1.81303 -0.47186 -2.39211 0.60015 1.81548 -0.46941 -1.90256 1.14755 -0.39933 2.79249 -3.07478 -0.02468 -1.57155 1.62026 1.43604 -1.79704 2.93927 -0.15210 -0.01607 3.03403 1.48716 -1.60421 2.44570 -0.78738 -2.33426 0.85756 -0.66441 2.38570 0.83882 -2.25255 -1.34472 -1.37997 -1.33607 -2.50483 -1.52299 2.85772 0.11050 0.96063 2.78141 2.50523 1.51418 -2.83082 -0.08506 -0.93514 -2.77044 1.37310 2.55758 -2.77964 1.55310 -2.70749 -1.13298 -0.28596 -2.41860 2.93673 0.83381 -1.44009 1.06458 0.22085 2.86012 -1.36884 -2.53076 2.81514 -1.54910 1.13621 0.28831 2.75074 2.44231 -2.91480 -1.05785 1.45282 -2.82956 -1.07709 -0.22424 -0.99918 -2.95946 0.34949 -1.98205 1.48814 1.77816 1.02844 2.95605 -0.34678 -1.45423 -1.76128 1.99072 0.65787 1.62606 -0.31327 1.43713 -2.98856 -2.12342 2.33280 -2.98220 1.36166 3.11205 -1.31363 -0.44850 -0.67179 -1.64978 0.31491 2.99299 2.12089 -1.42142 -2.34578 2.95942 -1.35908 1.31900 0.44691 -3.09540 -0.00323 -2.10276 2.67151 1.99067 -0.83474 2.08994 -0.00959 -1.51851 -2.19934 1.25843 -2.66263 1.52103 0.01211 -0.66873 2.78905 -1.96254 2.22112 0.71220 0.03137 -2.79405 0.81597 -1.28355 -2.79247 2.80988 -0.01553 -0.01173 -1.98779 -0.84706 1.94582 2.66584 2.07142 0.09536 1.23609 -2.25421 -1.53420 -1.80071 2.50642 -2.63604 0.15684 0.87686 -2.60785 1.69927 2.84000 -0.65030 0.06971 0.83283 -1.14323 -0.00250 2.79038 -2.77279 0.03040 2.02676 -1.97890 -2.65588 0.87190 -2.06803 -0.07166 2.20586 1.52889 -1.22652 -0.80887 1.18750 -2.81816 2.78804 0.03264 1.77842 -2.50840 -0.23087 -0.90785 2.61993 2.59951 -1.68731 0.59022 -0.08676 -2.84217 -1.40553 2.22073 0.25083 -1.15843 -3.03079 -2.09582 0.59270 -0.13353 -1.75772 2.84177 2.02229 1.94638 0.32219 -1.36150 -2.18098 0.68810 -0.93608 -2.61978 2.84393 -2.66956 1.98944 0.30575 -0.51373 -1.91516 2.74384 1.06015 0.24067 0.12975 -1.99976 -0.71267 2.69667 1.91440 1.74241 -0.38709 0.89999 -1.97385 -2.75612 -2.85604 1.29764 2.58472 -0.28912 -1.07139 -2.01741 2.13627 -2.85983 0.54951 -0.23276 -1.41580 -1.64639 0.12555 1.26831 -3.02106 2.74895 -0.69161</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">0.000040 0.000003 0.002491 0.000312</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.223560e-07</scalar>
                     </list>
                  </module>
               </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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.518459 0.000000 3.958932 3.739749 0.000000 2.527888 3.338141 5.990894 0.000000 4.030559 6.060020 6.644543 3.777382 0.000000 2.540296 3.104860 5.773897 3.128140 5.832742 0.000000 4.023884 5.851471 6.134569 5.871741 6.190788 3.941494 0.000000 2.539216 5.054155 5.494922 3.871071 3.092292 3.930268 3.103121 0.000000 4.113222 5.573863 8.059217 3.180350 4.860618 3.166184 4.965034 3.917382 0.000000 2.511488 3.879896 3.086179 5.034681 5.513768 3.911983 3.055834 3.123600 5.911623 0.000000 4.122946 3.171340 4.873777 5.585487 8.137341 3.149065 4.964891 5.966808 6.305053 3.977037 0.000000 2.551011 3.918903 3.345343 3.884600 3.351326 5.086809 5.604683 3.334130 6.053546 3.344345 6.108131 0.000000 3.811892 3.273779 4.883684 3.197859 4.857633 5.396929 7.829506 5.693307 6.367959 5.722103 6.433897 3.379423 0.000000 2.924065 3.763032 4.801129 4.869437 6.509996 2.348777 2.498512 3.824784 4.900543 2.377109 2.504522 5.038309 6.432816 0.000000 5.204691 5.713361 7.066765 6.619018 8.506476 3.553356 3.332402 5.692210 5.644892 4.688410 3.336941 7.469178 8.597663 2.463230 0.000000 5.335731 5.854683 6.068539 7.344844 8.727490 4.575154 3.213808 5.785250 6.946115 3.878537 3.394670 7.117338 8.748756 2.484039 2.028367 0.000000 2.904319 4.836185 6.424419 3.771672 4.832407 2.345648 2.500282 2.362254 2.506543 3.756715 4.887445 4.998880 6.390920 2.803094 3.909977 4.744402 0.000000 5.170106 6.548193 8.406485 5.710716 7.100972 3.505389 3.318569 4.681681 3.351973 5.617487 5.566980 7.429214 8.542538 3.853991 3.210763 4.760757 2.464610 0.000000 5.329044 7.308798 8.655584 5.870277 6.113158 4.550840 3.207545 3.874685 3.382212 5.721348 6.904658 7.096859 8.709135 4.720197 4.765898 5.786187 2.486587 2.027336 0.000000 2.970186 5.030270 6.675355 2.359366 2.395762 3.820458 4.874777 2.344069 2.501297 4.885879 6.611690 3.983968 4.926568 4.978495 6.620000 7.277199 2.838382 4.943318 4.309464 0.000000 5.394476 7.130170 8.992404 3.888904 3.205656 5.882289 7.035581 4.586604 3.370449 7.373750 8.885022 5.996510 6.271289 7.361029 8.689483 9.595091 4.903829 6.381567 5.477200 2.503201 0.000000 5.378882 7.575136 8.916638 4.787497 3.361044 5.849040 5.799771 3.686703 3.386994 6.763430 8.765917 6.074381 7.320726 6.789550 7.944020 8.721718 4.121692 5.440305 4.012752 2.579240 2.071695 0.000000 2.970752 4.234979 5.406486 2.345007 2.257718 4.902537 6.449390 3.685829 4.852686 5.007597 6.862584 2.407078 2.619450 5.872722 8.041090 8.278672 4.888505 7.231314 6.862480 2.736890 4.097462 4.884085 0.000000 5.175481 5.889712 7.497174 3.475952 3.455691 6.579075 8.612111 5.788210 5.815649 7.383281 8.743126 4.646307 3.332362 8.007679 9.985850 10.472854 6.709080 8.804225 8.408343 4.120766 4.042426 5.618443 2.397031 0.000000 5.326527 6.172721 6.695980 4.543263 3.291630 7.336657 8.715686 5.780355 7.028670 7.038663 9.074882 3.811398 3.384250 8.240580 10.481361 10.584929 7.286705 9.626867 9.065341 4.847990 5.263026 6.341965 2.466905 2.025826 0.000000 2.916403 2.350314 2.262582 4.157753 5.399538 4.865813 6.421103 4.983293 6.790218 3.698680 4.893508 2.396285 2.639987 4.894610 7.243105 6.862922 5.803974 7.960538 8.222034 5.353635 7.435560 7.814189 3.624672 5.464420 4.958522 0.000000 5.110268 3.437776 3.489387 5.778023 7.472622 6.516741 8.579500 7.354007 8.651386 5.810068 5.833436 4.633430 3.324127 6.698076 8.798476 8.402252 7.927612 9.884115 10.401178 7.452774 9.299883 9.974076 5.440358 6.616800 6.142509 2.396830 0.000000 5.261535 4.521383 3.315631 6.064963 6.654053 7.279917 8.677223 6.997511 8.977007 5.785019 7.049177 3.780611 3.361512 7.276739 9.619427 9.048859 8.156252 10.385628 10.517149 7.268667 9.011468 9.591303 4.919593 6.123573 5.063175 2.449375 2.029940 0.000000 2.920234 2.370926 2.419504 5.010013 6.714808 3.751063 4.773351 4.869800 6.545259 2.323210 2.496400 4.026155 5.025267 2.752774 4.861583 4.216231 4.876324 6.478169 7.166487 5.874081 8.303458 8.182565 5.416008 7.541854 7.371384 2.815025 4.209316 4.918512 0.000000 5.398029 3.886496 3.333206 7.134345 9.102734 5.825625 6.991132 7.434186 8.853558 4.657505 3.301934 6.114576 6.418193 4.849782 6.272902 5.373644 7.309704 8.564059 9.526024 8.352803 10.711310 10.727776 7.555060 9.445811 9.185287 4.234629 4.198768 5.423562 2.572831 0.000000 5.254064 4.693245 3.337958 7.468689 8.872381 5.721839 5.659515 6.694189 8.636940 3.623739 3.334389 6.030737 7.322533 3.986813 5.305110 3.879131 6.638391 7.761851 8.562924 8.117976 10.602503 10.217947 7.781122 9.963402 9.597005 4.866194 5.653972 6.356596 2.483701 2.079037 0.000000 4.747880 4.399216 5.104493 4.337435 5.075914 6.621463 8.668576 6.339637 7.455986 6.365611 7.517208 3.550044 1.349812 7.437269 9.713019 9.685552 7.397896 9.663341 9.654506 5.719497 6.892042 7.940294 3.073834 3.461708 2.833898 3.092697 3.459077 2.815095 5.816776 7.050506 7.945234 0.000000 5.100098 4.351612 5.174834 6.832808 9.074325 4.272842 5.125694 6.658550 7.350025 4.285305 1.360870 6.888398 7.574263 2.958955 3.280531 2.743088 5.648936 6.083002 7.422042 7.636266 9.980738 9.659936 7.943981 9.946171 10.129560 5.728395 6.597406 7.745579 3.019500 3.222396 2.723566 8.564770 0.000000 5.111020 6.828355 9.013885 4.376709 5.185952 4.286948 5.140934 4.249634 1.357583 6.615133 7.346784 6.857819 7.520997 5.666240 6.151320 7.465087 2.981751 3.311582 2.751371 3.062228 3.337504 2.788639 5.706603 6.584185 7.739164 7.888981 9.869703 10.051839 7.572823 9.954422 9.534942 8.519058 8.271528 0.000000 5.016027 6.580922 7.225536 6.602200 7.274500 4.244766 1.360387 4.251108 5.172332 4.216874 5.167536 6.860819 8.809758 2.966558 2.646002 2.995010 2.974712 2.632317 2.971251 5.679907 7.651274 6.374186 7.511006 9.558137 9.852443 7.486917 9.528574 9.817221 5.580134 7.589843 6.244688 9.751456 5.207784 5.218218 0.000000 5.677760 4.293667 2.689620 7.436538 9.009757 6.619010 7.584419 7.647888 9.467494 4.885395 4.484328 5.797860 6.194264 5.654189 7.361630 6.327193 7.923072 9.447203 10.194955 8.618924 10.947360 11.011289 7.447031 9.303299 8.776896 3.886335 3.574534 4.519930 3.049654 1.365683 2.666099 6.574829 4.478510 10.562310 8.359764 0.000000 5.670203 7.977712 8.807154 5.329051 2.797483 6.646382 6.197246 3.745518 4.569276 6.845859 9.367460 5.786429 7.384418 7.319586 8.720470 9.231391 4.878156 6.467713 4.904452 3.082301 2.679189 1.362669 4.793736 5.544401 5.875995 7.810977 10.010841 9.354488 8.437205 10.986252 10.420883 7.787430 10.210693 4.108534 6.965470 11.112898 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">H6Mo7S24</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="Mo"
                                 id="a1"
                                 x3="-0.005001"
                                 y3="0.176902"
                                 z3="-0.020443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.542338"
                                 y3="1.198462"
                                 z3="1.683902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.018862"
                                 y3="2.178031"
                                 z3="-1.609431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.765372"
                                 y3="0.749083"
                                 z3="1.701161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-3.560861"
                                 y3="1.252536"
                                 z3="-1.583862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="0.264513"
                                 y3="-1.63062"
                                 z3="1.74402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="0.502577"
                                 y3="-3.414626"
                                 z3="-1.762549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="-1.456305"
                                 y3="-1.008106"
                                 z3="-1.734236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="-2.841638"
                                 y3="-2.243588"
                                 z3="1.715448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="1.637292"
                                 y3="-0.577278"
                                 z3="-1.764478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="3.402579"
                                 y3="-1.369848"
                                 z3="1.71006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a12"
                                 x3="-0.326005"
                                 y3="2.126968"
                                 z3="-1.633472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a13"
                                 x3="-0.55647"
                                 y3="3.689242"
                                 z3="1.354284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="1.749468"
                                 y3="-2.162203"
                                 z3="0.003594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a15"
                                 x3="2.303067"
                                 y3="-4.403952"
                                 z3="0.86126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a16"
                                 x3="3.497599"
                                 y3="-3.796868"
                                 z3="-0.661507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a17"
                                 x3="-1.027884"
                                 y3="-2.541145"
                                 z3="0.011184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a18"
                                 x3="-0.87838"
                                 y3="-4.835121"
                                 z3="0.89979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-2.227708"
                                 y3="-4.631727"
                                 z3="-0.599555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="-2.914396"
                                 y3="-0.420428"
                                 z3="0.004518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a21"
                                 x3="-5.344759"
                                 y3="-0.287669"
                                 z3="0.589088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a22"
                                 x3="-4.969192"
                                 y3="-1.713612"
                                 z3="-0.866095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a23"
                                 x3="-2.168786"
                                 y3="2.211344"
                                 z3="-0.087164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a24"
                                 x3="-3.86765"
                                 y3="3.444349"
                                 z3="1.070123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a25"
                                 x3="-3.225564"
                                 y3="4.378523"
                                 z3="-0.608869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="1.419964"
                                 y3="2.720137"
                                 z3="-0.103137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a27"
                                 x3="2.682119"
                                 y3="4.383798"
                                 z3="1.073294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a28"
                                 x3="1.787547"
                                 y3="5.088772"
                                 z3="-0.607006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a29"
                                 x3="2.910928"
                                 y3="0.333016"
                                 z3="-0.047934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.274366"
                                 y3="1.11453"
                                 z3="0.602341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a31"
                                 x3="5.149898"
                                 y3="-0.296708"
                                 z3="-0.919274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.721608"
                                 y3="4.823493"
                                 z3="0.641404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.479486"
                                 y3="-1.963824"
                                 z3="1.127452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.708277"
                                 y3="-3.137094"
                                 z3="1.173585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.679323"
                                 y3="-4.646806"
                                 z3="-1.213783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.277849"
                                 y3="2.253259"
                                 z3="-0.151565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.192716"
                                 y3="-0.982357"
                                 z3="-1.994001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6Mo7S24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1441.1400000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/7Mo.24S.6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36;37/rA:37nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.005,.1769,-.0204;1.5423,1.1985,1.6839;3.0189,2.178,-1.6094;-1.7654,.7491,1.7012;-3.5609,1.2525,-1.5839;.2645,-1.6306,1.744;.5026,-3.4146,-1.7625;-1.4563,-1.0081,-1.7342;-2.8416,-2.2436,1.7154;1.6373,-.5773,-1.7645;3.4026,-1.3698,1.7101;-.326,2.127,-1.6335;-.5565,3.6892,1.3543;1.7495,-2.1622,.0036;2.3031,-4.404,.8613;3.4976,-3.7969,-.6615;-1.0279,-2.5411,.0112;-.8784,-4.8351,.8998;-2.2277,-4.6317,-.5996;-2.9144,-.4204,.0045;-5.3448,-.2877,.5891;-4.9692,-1.7136,-.8661;-2.1688,2.2113,-.0872;-3.8676,3.4443,1.0701;-3.2256,4.3785,-.6089;1.42,2.7201,-.1031;2.6821,4.3838,1.0733;1.7875,5.0888,-.607;2.9109,.333,-.0479;5.2744,1.1145,.6023;5.1499,-.2967,-.9193;-.7216,4.8235,.6414;4.4795,-1.9638,1.1275;-3.7083,-3.1371,1.1736;.6793,-4.6468,-1.2138;5.2778,2.2533,-.1516;-5.1927,-.9824,-1.994;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0487294 0.0453481 0.0267927</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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 42.</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= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-10036.5694987011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694986983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-10036.5694987010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000349</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">-10036.5694987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">-0.0000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.701977655413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.966003673412e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693722369002e+04</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">NGot= 14898167808 LenX= 14896201218 LenY= 14895233946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 350 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</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="9">Density fitting will be used, IDenFit= 2 NucTyp= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">11090 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 14898167808 using IRadAn= 1.</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="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 740000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 2.98D-13 1.00D-09 XBig12= 1.32D+06 7.73D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 2.98D-13 1.00D-09 XBig12= 5.82D+06 3.95D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 2.98D-13 1.00D-09 XBig12= 7.12D+04 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 2.98D-13 1.00D-09 XBig12= 1.72D+03 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 4 Test12= 2.98D-13 1.00D-09 XBig12= 4.07D+01 2.70D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 5 Test12= 2.98D-13 1.00D-09 XBig12= 1.74D-01 1.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 6 Test12= 2.98D-13 1.00D-09 XBig12= 9.58D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 7 Test12= 2.98D-13 1.00D-09 XBig12= 2.63D-06 3.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 8 Test12= 2.98D-13 1.00D-09 XBig12= 8.14D-09 2.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 2.98D-13 1.00D-09 XBig12= 2.03D-11 1.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 10 Test12= 2.98D-13 1.00D-09 XBig12= 5.68D-14 4.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 11 Test12= 2.98D-13 1.00D-09 XBig12= 1.67D-14 6.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.82D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 860 with 114 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 838.05 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">1006.524 -26.005 1073.824 -2.416 0.765 433.798</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">14315.762 -9068.438 29962.724 -85.891 182.859 1998.703</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="37">Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="37">95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="37">-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="37">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">S</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">33</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /software/commercial/gaussian/g16/AVX2/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT95460.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-18T07:05:22.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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85.11448 85.12757</array>
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2.35639 2.36127 2.36350 2.37202 2.37643 2.37766 2.38578 2.39788 2.40337 2.40660 2.41318 2.43764 2.44756 2.46069 2.46124 2.46841 2.47687 2.48258 2.48516 2.48754 2.49833 2.49894 2.50552 2.50691 2.51043 2.51636 2.51791 2.52077 2.52321 2.53334 2.53809 2.54363 2.54996 2.55105 2.55709 2.56193 2.57244 2.57329 2.57877 2.58548 2.59130 2.59316 2.59610 2.60340 2.61264 2.62311 2.62461 2.63142 2.63889 2.64075 2.65100 2.65333 2.66155 2.66845 2.67291 2.68214 2.69156 2.69817 2.70571 2.70819 2.71445 2.71937 2.73270 2.74184 2.74365 2.76190 2.76204 2.76455 2.77007 2.77476 2.78437 2.79045 2.80668 2.81479 2.82123 2.82209 2.83990 2.85789 2.85970 2.86464 2.87442 2.88540 2.90082 2.91013 2.93168 2.93429 2.94926 2.96271 2.96831 2.97672 2.98306 2.98603 2.99759 3.00386 3.01113 3.01850 3.02149 3.03971 3.04682 3.06937 3.07355 3.09542 3.13146 3.15098 3.18119 3.23327 3.30203 3.33858 3.34719 3.38582 3.46906 24.90872 25.14679 25.19806 25.27827 25.34251 25.36353 25.40086 84.95384 85.03520 85.05411 85.08243 85.10590 85.11448 85.12757</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11036596e-01 -4.62439182e-01 -3.36468474e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.00652380e+03 -2.60052919e+01 1.07382396e+03 -2.41587414e+00 7.64940639e-01 4.33798286e+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">-4.0835 0.0006 0.0016 0.0020 2.0720 4.9049 28.4194 35.7521 37.4386</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.058013</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.218983e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.340410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">21.507088</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.112794e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">8.052285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">18.541070</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">Checking optimization</scalar>
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               </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">0.2822 -1.1754 -0.8552</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4808</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-456.8838 -474.0938 -475.9711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7820 11.3919 2.0721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0991 -5.1109 -6.9882 12.7820 11.3919 2.0721</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.1386 11.5599 -19.2480 3.9415 -3.5033 -18.0824 -22.7706 -6.6918 -15.6499 -7.1356</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21275.3030 -20301.7224 -3874.6175 446.4643 330.4929 23.2388 -86.1899 51.3407 -13.1018 -6915.6213 -4184.0928 -4025.3525 115.4713 22.4607 11.3267</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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