<?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 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-CN11</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">U75793757</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">andres</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">5-Mar-2019</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">24-Apr-2013</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">Gen</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">M062X</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">symmetry=none</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(maxcyc=33)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">integral=ultrafinegrid</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pseudo=read</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">gen</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="Mo" id="a1" x3="0.18253" y3="1.60457" z3="0.10964"/>
<atom elementType="Mo" id="a2" x3="1.29903" y3="-0.96112" z3="0.10775"/>
<atom elementType="S" id="a3" x3="-0.23515" y3="-2.00479" z3="1.52664"/>
<atom elementType="S" id="a4" x3="1.85516" y3="0.79607" z3="1.52656"/>
<atom elementType="S" id="a5" x3="-1.61533" y3="1.20522" z3="1.53094"/>
<atom elementType="S" id="a6" x3="-0.00043" y3="0.00069" z3="-1.63706"/>
<atom elementType="Cl" id="a7" x3="1.47195" y3="-3.05469" z3="-1.28143"/>
<atom elementType="Cl" id="a8" x3="1.90879" y3="2.80261" z3="-1.27903"/>
<atom elementType="Mo" id="a9" x3="-1.48078" y3="-0.64381" z3="0.10939"/>
<atom elementType="Cl" id="a10" x3="-3.38144" y3="0.25386" z3="-1.27717"/>
<atom elementType="N" id="a11" x3="-3.30726" y3="-1.56203" z3="1.20103"/>
<atom elementType="N" id="a12" x3="3.20491" y3="-0.42879" z3="-1.14463"/>
<atom elementType="H" id="a13" x3="3.36522" y3="0.5449" z3="-0.83925"/>
<atom elementType="N" id="a14" x3="-1.97795" y3="-2.55759" z3="-1.14728"/>
<atom elementType="H" id="a15" x3="-1.2144" y3="-3.18421" z3="-0.84487"/>
<atom elementType="N" id="a16" x3="-1.22895" y3="2.98818" z3="-1.14541"/>
<atom elementType="N" id="a17" x3="0.30061" y3="3.64521" z3="1.20051"/>
<atom elementType="H" id="a18" x3="1.13462" y3="4.0329" z3="0.73036"/>
<atom elementType="N" id="a19" x3="3.00697" y3="-2.08411" z3="1.1992"/>
<atom elementType="H" id="a20" x3="2.92661" y3="-3.00001" z3="0.72853"/>
<atom elementType="C" id="a21" x3="-3.44977" y3="-2.99538" z3="0.80434"/>
<atom elementType="C" id="a22" x3="-3.48014" y3="-1.40119" z3="2.67132"/>
<atom elementType="H" id="a23" x3="-2.63413" y3="-1.87497" z3="3.19139"/>
<atom elementType="H" id="a24" x3="-4.42213" y3="-1.87351" z3="3.00162"/>
<atom elementType="H" id="a25" x3="-3.50041" y3="-0.33165" z3="2.92174"/>
<atom elementType="C" id="a26" x3="4.35773" y3="-1.26789" z3="-0.69822"/>
<atom elementType="H" id="a27" x3="5.3142" y3="-0.79876" z3="-0.99165"/>
<atom elementType="H" id="a28" x3="4.27703" y3="-2.23181" z3="-1.22851"/>
<atom elementType="C" id="a29" x3="-0.87091" y3="4.48397" z3="0.8048"/>
<atom elementType="H" id="a30" x3="-1.7512" y3="4.10657" z3="1.35284"/>
<atom elementType="H" id="a31" x3="-0.7107" y3="5.53596" z3="1.10588"/>
<atom elementType="C" id="a32" x3="-1.08078" y3="4.40628" z3="-0.69888"/>
<atom elementType="H" id="a33" x3="-0.2062" y3="4.81947" z3="-1.22908"/>
<atom elementType="C" id="a34" x3="-1.22781" y3="2.91774" z3="-2.63626"/>
<atom elementType="H" id="a35" x3="-0.20568" y3="3.09301" z3="-3.00147"/>
<atom elementType="H" id="a36" x3="-1.90811" y3="3.68189" z3="-3.05251"/>
<atom elementType="H" id="a37" x3="-1.57165" y3="1.92237" z3="-2.94794"/>
<atom elementType="C" id="a38" x3="-3.28012" y3="-3.13727" z3="-0.69957"/>
<atom elementType="H" id="a39" x3="-3.35225" y3="-4.19997" z3="-0.99392"/>
<atom elementType="H" id="a40" x3="-4.07554" y3="-2.58514" z3="-1.2280"/>
<atom elementType="C" id="a41" x3="2.95198" y3="-2.31736" z3="2.66898"/>
<atom elementType="H" id="a42" x3="2.93724" y3="-1.34886" z3="3.19097"/>
<atom elementType="H" id="a43" x3="3.83213" y3="-2.8966" z3="2.99953"/>
<atom elementType="H" id="a44" x3="2.03604" y3="-2.87119" z3="2.91676"/>
<atom elementType="C" id="a45" x3="-1.92054" y3="-2.51732" z3="-2.63816"/>
<atom elementType="H" id="a46" x3="-2.58336" y3="-1.71807" z3="-2.99968"/>
<atom elementType="H" id="a47" x3="-2.24413" y3="-3.48691" z3="-3.0567"/>
<atom elementType="H" id="a48" x3="-0.88708" y3="-2.31749" z3="-2.95142"/>
<atom elementType="C" id="a49" x3="0.52855" y3="3.71443" z3="2.67051"/>
<atom elementType="H" id="a50" x3="-0.30401" y3="3.21848" z3="3.19165"/>
<atom elementType="H" id="a51" x3="0.59104" y3="4.76631" z3="3.00089"/>
<atom elementType="H" id="a52" x3="1.4653" y3="3.19696" z3="2.91926"/>
<atom elementType="C" id="a53" x3="3.1437" y3="-0.39443" z3="-2.63537"/>
<atom elementType="H" id="a54" x3="2.78515" y3="-1.36738" z3="-3.00082"/>
<atom elementType="H" id="a55" x3="4.14572" y3="-0.18689" z3="-3.05112"/>
<atom elementType="H" id="a56" x3="2.45324" y3="0.40065" z3="-2.9471"/>
<atom elementType="C" id="a57" x3="4.31953" y3="-1.48877" z3="0.80529"/>
<atom elementType="H" id="a58" x3="5.14989" y3="-2.15423" z3="1.10634"/>
<atom elementType="H" id="a59" x3="4.43315" y3="-0.5381" z3="1.35406"/>
<atom elementType="H" id="a60" x3="-2.15168" y3="2.63843" z3="-0.84008"/>
<atom elementType="H" id="a61" x3="-4.0601" y3="-1.03245" z3="0.7323"/>
<atom elementType="H" id="a62" x3="-1.96601" y3="4.99889" z3="-0.99262"/>
<atom elementType="H" id="a63" x3="-4.44089" y3="-3.38152" z3="1.10665"/>
<atom elementType="H" id="a64" x3="-2.68275" y3="-3.57028" z3="1.35091"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a9" order="S"/>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a6" order="S"/>
<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a17" order="S"/>
<bond atomRefs2="a2 a9" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a12" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a3 a9" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a11 a21" order="S"/>
<bond atomRefs2="a11 a22" order="S"/>
<bond atomRefs2="a11 a61" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a12 a53" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a14 a38" order="S"/>
<bond atomRefs2="a14 a45" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a16 a32" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a16 a60" order="S"/>
<bond atomRefs2="a17 a29" order="S"/>
<bond atomRefs2="a17 a49" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a19 a57" order="S"/>
<bond atomRefs2="a19 a41" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a21 a38" order="S"/>
<bond atomRefs2="a21 a63" order="S"/>
<bond atomRefs2="a21 a64" order="S"/>
<bond atomRefs2="a22 a24" order="S"/>
<bond atomRefs2="a22 a23" order="S"/>
<bond atomRefs2="a22 a25" order="S"/>
<bond atomRefs2="a26 a57" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a28" order="S"/>
<bond atomRefs2="a29 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a32 a62" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a34 a36" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a34 a37" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a40" order="S"/>
<bond atomRefs2="a41 a43" order="S"/>
<bond atomRefs2="a41 a42" order="S"/>
<bond atomRefs2="a41 a44" order="S"/>
<bond atomRefs2="a45 a47" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a45 a48" order="S"/>
<bond atomRefs2="a49 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a52" order="S"/>
<bond atomRefs2="a53 a55" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a53 a56" order="S"/>
<bond atomRefs2="a57 a58" order="S"/>
<bond atomRefs2="a57 a59" order="S"/>
</bondArray>
<formula concise="C12H36Cl3Mo3N6S4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">750.6076000000006</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1S/3C4H12N2.3ClH.3Mo.4S/c3*1-5-3-4-6-2;;;;;;;;;;/h3*5-6H,3-4H2,1-2H3;3*1H;;;;;;;/q;;;;;;3*+1;;;;/p-3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,45,21,38,11,14;41,53,57,26,19,12;34,49,32,29,16,17;7;8;10;1;2;9;3;4;5;6/E:3*(1,2)(3,4)(5,6);;;;;;;;;;/rA:64MoMoSSSS3ClClMoClN4N4HN4HN4N4HN4HCCHHHCHHCHHCHCHHHCHHCHHHCHHHCHHHCHHHCHHHHHHH/rB:s1;s2;s1s2;s1;s1s2;s2;s1;s1s2s3s5s6;s9;s9;s2;s12;s9;s14;s1;s1;s17;s2;s19;s11;s11;s22;s22;s22;s12;s26;s26;s17;s29;s29;s16s29;s32;s16;s34;s34;s34;s14s21;s38;s38;s19;s41;s41;s41;s14;s45;s45;s45;s17;s49;s49;s49;s12;s53;s53;s53;s19s26;s57;s57;s16;s11;s32;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=m062_cluster.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=92GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=/scratch/u75793757/m062_cluster.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">rwf=/scratch_local/m062_cluster.rwf</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">NoSave</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M062X symmetry=none opt=(maxcyc=33) freq integral=ultrafinegrid pse</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/6=33,14=-1,18=20,19=15,26=4,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=3,17=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=-55,75=-5/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/6=33,14=-1,18=20,19=15,26=4/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</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=-55,75=-5,82=7/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/6=33,14=-1,18=20,19=15,26=4/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</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">andres</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="64">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="64">98 98 32 32 32 32 35 35 98 35 14 14 1 14 1 14 14 1 14 1 12 12 1 1 1 12 1 1 12 1 1 12 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="64">97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 34.9688527 34.9688527 97.9055000 34.9688527 14.0030740 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="64">0 0 0 0 0 0 3 3 0 3 2 2 1 2 1 2 2 1 2 1 0 0 1 1 1 0 1 1 0 1 1 0 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="64">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /apps/gaussian/g09/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="69">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 R66 R67 R68 R69</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 1 1 1 1 1 2 2 2 2 2 2 3 5 6 9 9 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 21 21 21 22 22 22 26 26 26 29 29 29 32 32 34 34 34 38 38 41 41 41 45 45 45 49 49 49 53 53 53 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="69">2 4 5 6 8 9 17 3 4 6 7 9 19 9 9 9 10 11 21 22 61 13 26 53 15 38 45 32 34 60 18 29 49 20 41 57 38 63 64 23 24 25 27 28 57 30 31 32 33 62 35 36 37 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59</array>
<array dataType="xsd:double" dictRef="cc:distance" size="69">2.7981 2.3365 2.3263 2.3784 2.5187 2.7968 2.3169 2.3358 2.3259 2.3787 2.5185 2.7979 2.3172 2.3265 2.3362 2.3784 2.5181 2.3175 1.494 1.4891 1.0329 1.033 1.4941 1.4924 1.033 1.494 1.4925 1.4941 1.4925 1.0329 1.0329 1.4942 1.4892 1.0329 1.4892 1.4941 1.5201 1.1058 1.1034 1.1003 1.1043 1.0987 1.105 1.1031 1.5201 1.1035 1.1059 1.5202 1.1031 1.105 1.0995 1.1045 1.0982 1.1051 1.1031 1.1003 1.1043 1.0987 1.0995 1.1045 1.0982 1.1003 1.1043 1.0987 1.0994 1.1045 1.0982 1.1059 1.1036</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="147">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="147">2 2 2 4 4 4 4 4 5 5 5 6 6 8 8 9 1 1 1 3 3 3 3 4 4 4 4 6 6 7 7 9 1 1 1 2 2 2 3 3 3 3 5 5 5 6 6 10 9 9 9 21 21 22 13 13 26 15 15 38 32 32 34 1 1 1 18 18 29 2 2 2 20 20 41 11 11 11 38 38 63 11 11 11 23 23 24 12 12 12 27 27 28 17 17 17 30 30 31 16 16 16 29 29 33 16 16 16 35 35 36 14 14 14 21 21 39 19 19 19 42 42 43 14 14 14 46 46 47 17 17 17 50 50 51 12 12 12 54 54 55 19 19 19 26 26 58</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="147">5 8 17 5 6 8 9 17 6 8 17 8 17 9 17 17 3 7 19 4 6 7 19 6 7 9 19 7 19 9 19 19 3 10 11 5 10 11 5 6 10 11 6 10 11 10 11 11 21 22 61 22 61 61 26 53 53 38 45 45 34 60 60 18 29 49 29 49 49 20 41 57 41 57 57 38 63 64 63 64 64 23 24 25 24 25 25 27 28 57 28 57 57 30 31 32 31 32 32 29 33 62 33 62 62 35 36 37 36 37 37 21 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 26 58 59 58 59 59</array>
<array dataType="xsd:double" dictRef="cc:angle" size="147">98.7068 99.3405 141.9598 97.0848 105.4909 90.4757 98.4891 89.0121 105.8711 161.4763 84.4292 88.1995 160.6702 142.1829 78.7971 137.5963 98.4654 142.1859 137.5758 97.1264 105.5114 90.5002 88.9373 105.8186 161.4531 98.7151 84.4091 88.225 160.7563 99.3703 78.8335 141.9062 98.7321 99.3439 141.9247 98.4728 142.1886 137.5936 97.0748 105.8184 161.462 84.4475 105.5562 90.5407 88.9441 88.2159 160.6961 78.7987 109.2822 120.9165 99.0637 110.775 107.5695 107.942 108.7417 106.2577 110.061 108.7316 106.2818 110.08 110.0748 108.7605 106.2583 99.0579 109.2546 120.8977 107.5675 107.9547 110.8139 99.0768 120.9018 109.2821 107.9377 107.55 110.7968 109.974 110.3598 107.5789 109.7491 111.3371 107.7993 109.3239 110.3739 109.4104 109.2888 109.0041 109.4178 110.4936 106.8975 110.9603 107.8575 110.2482 110.2829 107.5752 110.3842 109.9683 107.7998 111.3226 109.7487 110.9652 106.8881 110.4943 110.2936 110.2499 107.8485 108.9643 110.0787 109.0268 109.7019 109.9544 109.1021 110.9489 110.4994 106.9012 110.2434 110.2888 107.8592 109.3204 110.3745 109.4104 109.2916 108.9987 109.4232 108.9583 110.0939 109.0282 109.6885 109.9529 109.1065 109.3152 110.3811 109.3957 109.296 109.0022 109.4288 108.9674 110.0668 109.0259 109.6957 109.956 109.1163 109.9216 110.3697 107.6142 109.744 111.3506 107.8003</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="199">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="199">5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 2 2 2 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 9 4 4 4 7 7 7 19 19 19 1 1 1 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 10 10 10 9 9 9 22 22 22 61 61 61 9 9 9 21 21 21 61 61 61 13 13 13 53 53 53 13 13 13 26 26 26 15 15 15 45 45 45 15 15 15 38 38 38 34 34 34 60 60 60 32 32 32 60 60 60 1 1 1 18 18 18 49 49 49 1 1 1 18 18 18 29 29 29 2 2 2 20 20 20 57 57 57 2 2 2 20 20 20 41 41 41 11 11 11 63 63 63 64 64 64 12 12 12 27 27 27 28 28 28 17 17 17 30 30 30 31 31 31</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="199">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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="199">2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 53 53 53 53 53 53 38 38 38 38 38 38 45 45 45 45 45 45 32 32 32 32 32 32 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 49 49 49 49 49 49 49 49 49 41 41 41 41 41 41 41 41 41 57 57 57 57 57 57 57 57 57 38 38 38 38 38 38 38 38 38 57 57 57 57 57 57 57 57 57 32 32 32 32 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="199">3 7 19 3 7 19 3 7 19 3 10 11 3 10 11 3 10 11 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 1 5 10 11 5 10 11 5 10 11 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 38 63 64 38 63 64 38 63 64 23 24 25 23 24 25 23 24 25 27 28 57 27 28 57 54 55 56 54 55 56 21 39 40 21 39 40 46 47 48 46 47 48 29 33 62 29 33 62 35 36 37 35 36 37 30 31 32 30 31 32 30 31 32 50 51 52 50 51 52 50 51 52 42 43 44 42 43 44 42 43 44 26 58 59 26 58 59 26 58 59 14 39 40 14 39 40 14 39 40 19 58 59 19 58 59 19 58 59 16 33 62 16 33 62 16 33 62</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="199">0.2729 102.1712 -97.4892 176.0817 -82.02 78.3196 92.3566 -165.7452 -5.4055 0.232 176.1021 92.3711 102.1195 -82.0104 -165.7414 -97.676 78.1941 -5.5369 80.3209 -167.3802 -37.0137 80.1211 -167.58 -37.2135 177.3379 -70.3632 60.0033 -59.1538 53.145 -176.4885 -10.5595 101.7393 -127.8942 -178.3385 -66.0397 64.3269 76.3417 0.1522 102.1299 -97.6339 176.0234 -81.9989 78.2373 92.203 -165.8193 -5.5831 -178.3547 64.3159 -66.0583 80.2278 -37.1016 -167.4757 177.4945 60.1652 -70.209 -59.0964 -176.4258 53.2001 -10.492 -127.8214 101.8044 80.4928 -36.8366 -167.2107 -167.394 -37.0385 80.2937 -66.0879 64.2676 -178.4002 -70.3147 60.0409 177.373 -167.5277 -37.1722 80.16 53.1161 -176.5283 -59.1962 101.7118 -127.9326 -10.6005 -44.7699 -165.9925 76.6466 179.5955 58.3729 -58.988 61.8388 -59.3838 -176.7447 -61.786 177.973 57.5173 67.9217 -52.3193 -172.775 -174.5493 65.2096 -55.246 -50.141 -167.2497 72.4629 65.8755 -51.2332 -171.5206 -169.2854 70.3862 -49.2679 73.1469 -47.1814 -166.8355 72.5419 -50.0519 -167.1678 -171.4078 65.9983 -51.1176 -169.1977 70.4719 -49.1881 73.2231 -47.1072 -166.7672 -171.5283 -51.2311 65.8619 72.436 -167.2667 -50.1738 73.265 -47.0762 -166.7207 -169.1376 70.5212 -49.1234 76.6619 -165.9653 -44.7311 -176.7489 -59.3761 61.8581 -58.9563 58.4164 179.6507 -61.8217 177.9294 57.4651 -174.5761 65.175 -55.2893 67.8678 -52.3811 -172.8454 -61.7781 177.9792 57.5165 -174.5463 65.211 -55.2517 67.9387 -52.304 -172.7667 -44.7457 -165.934 76.6779 61.8689 -59.3194 -176.7075 179.6209 58.4326 -58.9555 55.437 178.1791 -62.8197 177.0248 -60.2331 58.768 -63.7049 59.0372 178.0384 55.5087 177.0717 -63.6516 178.2547 -60.1824 59.0944 -62.7469 58.8161 178.0929 55.4227 -62.831 178.174 -63.7016 178.0448 59.0497 177.0368 58.7832 -60.2119</array>
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</list>
</module>
<module cmlx:templateRef="l103.trust">
<scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
<scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
<scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
<scalar dataType="xsd:integer" dictRef="g:nstep">33</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">384</scalar>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
<array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 34191 NPrTT= 142366 LenC2= 28861 LenP2D= 78403.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 658 RedAO= T EigKep= 7.46D-05 NBF= 658</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658</array>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 29 out of a maximum of 33</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="186">0.00419 0.00430 0.00435 0.00455 0.00472 0.00479 0.00508 0.00514 0.00514 0.00687 0.00740 0.00758 0.00830 0.01611 0.01622 0.01801 0.01811 0.01841 0.01889 0.02241 0.02300 0.02549 0.02554 0.02830 0.03245 0.03272 0.03431 0.03507 0.03531 0.03648 0.03717 0.03751 0.03860 0.04134 0.04204 0.04244 0.04945 0.04953 0.05077 0.05371 0.05430 0.05436 0.05752 0.05766 0.05766 0.05783 0.05796 0.05820 0.05913 0.05916 0.05916 0.06268 0.06281 0.06401 0.06633 0.06703 0.06763 0.07349 0.07354 0.07381 0.07441 0.07443 0.07453 0.07839 0.07895 0.07943 0.07977 0.08002 0.08084 0.08671 0.08998 0.09088 0.09094 0.09270 0.09488 0.09497 0.09665 0.09735 0.10364 0.10686 0.10696 0.10814 0.11883 0.12166 0.12868 0.12997 0.13001 0.13548 0.13600 0.13664 0.14058 0.15492 0.15502 0.15679 0.15800 0.15835 0.15848 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16011 0.16040 0.16063 0.16173 0.16218 0.16263 0.16532 0.16614 0.16626 0.18626 0.18920 0.19059 0.21962 0.22141 0.24191 0.25640 0.25952 0.26634 0.26781 0.27181 0.28285 0.30546 0.30565 0.30975 0.32585 0.32620 0.33024 0.33041 0.33045 0.33058 0.33126 0.33130 0.33145 0.33186 0.33187 0.33208 0.33210 0.33211 0.33232 0.33242 0.33279 0.33300 0.33307 0.33431 0.33466 0.33471 0.33504 0.33544 0.33547 0.33580 0.33649 0.33651 0.33714 0.33787 0.33812 0.33833 0.33836 0.33855 0.33882 0.33895 0.33932 0.34822 0.36730 0.39028 0.40137 0.42295 0.42297 0.42341 0.42347 0.42361 0.42618 0.47556 0.58387 0.61408 0.63928 2.76971 2.86236 4.59520</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="3">RFO step: Lambda=-3.33903856D-08.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00021245 0.00000003</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="415">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 R66 R67 R68 R69 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 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</array>
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</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">0.000072 0.000007 0.001132 0.000212</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">-3.796983e-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="69">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 R66 R67 R68 R69</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 1 1 1 1 1 2 2 2 2 2 2 3 5 6 9 9 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 21 21 21 22 22 22 26 26 26 29 29 29 32 32 34 34 34 38 38 41 41 41 45 45 45 49 49 49 53 53 53 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="69">2 4 5 6 8 9 17 3 4 6 7 9 19 9 9 9 10 11 21 22 61 13 26 53 15 38 45 32 34 60 18 29 49 20 41 57 38 63 64 23 24 25 27 28 57 30 31 32 33 62 35 36 37 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59</array>
<array dataType="xsd:double" dictRef="cc:distance" size="69">2.7238 2.3062 2.2919 2.3388 2.522 2.7236 2.3058 2.306 2.2919 2.339 2.5218 2.7235 2.3054 2.292 2.3061 2.3392 2.5215 2.3056 1.4806 1.4777 1.0235 1.0245 1.4805 1.4825 1.0246 1.4806 1.4825 1.4805 1.4826 1.0246 1.0236 1.4806 1.4777 1.0236 1.4777 1.4806 1.5149 1.0965 1.0956 1.0918 1.0949 1.0897 1.0959 1.0945 1.515 1.0956 1.0965 1.515 1.0944 1.0959 1.091 1.0949 1.0896 1.0959 1.0945 1.0918 1.0949 1.0897 1.091 1.0949 1.0896 1.0918 1.0949 1.0897 1.091 1.0949 1.0896 1.0965 1.0956</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="147">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="147">2 2 2 4 4 4 4 4 5 5 5 6 6 8 8 9 1 1 1 3 3 3 3 4 4 4 4 6 6 7 7 9 1 1 1 2 2 2 3 3 3 3 5 5 5 6 6 10 9 9 9 21 21 22 13 13 26 15 15 38 32 32 34 1 1 1 18 18 29 2 2 2 20 20 41 11 11 11 38 38 63 11 11 11 23 23 24 12 12 12 27 27 28 17 17 17 30 30 31 16 16 16 29 29 33 16 16 16 35 35 36 14 14 14 21 21 39 19 19 19 42 42 43 14 14 14 46 46 47 17 17 17 50 50 51 12 12 12 54 54 55 19 19 19 26 26 58</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="147">5 8 17 5 6 8 9 17 6 8 17 8 17 9 17 17 3 7 19 4 6 7 19 6 7 9 19 7 19 9 19 19 3 10 11 5 10 11 5 6 10 11 6 10 11 10 11 11 21 22 61 22 61 61 26 53 53 38 45 45 34 60 60 18 29 49 29 49 49 20 41 57 41 57 57 38 63 64 63 64 64 23 24 25 24 25 25 27 28 57 28 57 57 30 31 32 31 32 32 29 33 62 33 62 62 35 36 37 36 37 37 21 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 26 58 59 58 59 59</array>
<array dataType="xsd:double" dictRef="cc:angle" size="147">99.6814 98.6424 142.0603 98.5248 106.1115 89.6557 99.3467 88.6279 106.5992 161.3605 84.808 86.9202 159.3613 141.3038 78.6397 138.6149 99.3415 141.2872 138.6404 98.55 106.133 89.6257 88.5822 106.5729 161.3854 99.7131 84.8297 86.9181 159.379 98.588 78.6498 142.0206 99.7032 98.6121 142.0281 99.3253 141.3287 138.5934 98.5085 106.5881 161.3629 84.7846 106.1196 89.6401 88.595 86.9522 159.4097 78.6546 109.0094 120.2158 100.1947 110.6272 107.6157 108.1003 108.7763 106.1743 110.0046 108.8256 106.1415 110.0026 109.9977 108.8062 106.1516 100.2175 109.0215 120.2052 107.6291 108.0811 110.614 100.2022 120.1882 109.0534 108.0975 107.6182 110.6075 110.0388 110.4008 107.5187 110.0663 110.9355 107.8274 109.2292 110.5482 109.5797 109.2104 108.8947 109.3524 110.3511 107.0508 110.6752 108.091 110.278 110.3106 107.5103 110.4098 110.0556 107.8287 110.9055 110.0768 110.6875 107.0462 110.3449 110.3221 110.268 108.0879 108.9391 109.9505 109.0578 109.727 110.3124 108.8426 110.7076 110.3493 107.0417 110.2659 110.3011 108.0903 109.2228 110.5517 109.5826 109.208 108.8909 109.3586 108.9431 109.9516 109.0564 109.7283 110.3042 108.8458 109.2266 110.5514 109.585 109.1984 108.8984 109.3547 108.935 109.9538 109.0615 109.726 110.3028 108.8504 110.0365 110.4057 107.5173 110.078 110.9237 107.8261</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="198">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="198">5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 2 2 2 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 9 4 4 4 7 7 7 19 19 19 1 1 1 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 10 10 10 9 9 9 22 22 22 61 61 61 9 9 9 21 21 21 61 61 61 13 13 13 53 53 53 13 13 13 26 26 26 15 15 15 45 45 45 15 15 15 38 38 38 34 34 34 60 60 60 32 32 32 60 60 60 1 1 1 18 18 18 49 49 49 1 1 1 18 18 18 29 29 29 2 2 2 20 20 20 57 57 57 2 2 2 20 20 20 41 41 41 11 11 11 63 63 63 64 64 64 12 12 12 27 27 27 28 28 28 17 17 17 30 30 30 31 31</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="198">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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="198">2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 53 53 53 53 53 53 38 38 38 38 38 38 45 45 45 45 45 45 32 32 32 32 32 32 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 49 49 49 49 49 49 49 49 49 41 41 41 41 41 41 41 41 41 57 57 57 57 57 57 57 57 57 38 38 38 38 38 38 38 38 38 57 57 57 57 57 57 57 57 57 32 32 32 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="198">3 7 19 3 7 19 3 7 19 3 10 11 3 10 11 3 10 11 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 1 5 10 11 5 10 11 5 10 11 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 38 63 64 38 63 64 38 63 64 23 24 25 23 24 25 23 24 25 27 28 57 27 28 57 54 55 56 54 55 56 21 39 40 21 39 40 46 47 48 46 47 48 29 33 62 29 33 62 35 36 37 35 36 37 30 31 32 30 31 32 30 31 32 50 51 52 50 51 52 50 51 52 42 43 44 42 43 44 42 43 44 26 58 59 26 58 59 26 58 59 14 39 40 14 39 40 14 39 40 19 58 59 19 58 59 19 58 59 16 33 62 16 33 62 16 33</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="198">0.3367 101.5609 -98.2269 176.9061 -81.8696 78.3426 94.3232 -164.4525 -4.2403 0.338 176.8747 94.3057 101.6255 -81.8377 -164.4067 -98.2939 78.2428 -4.3261 76.5829 -170.609 -41.4407 76.9904 -170.2015 -41.0332 175.6791 -71.5127 57.6556 -59.3908 53.4173 -177.4144 -12.9341 99.874 -130.9577 179.6139 -67.5779 61.5904 75.9009 0.2875 101.5317 -98.2611 176.8711 -81.8847 78.3226 94.3405 -164.4154 -4.2081 179.5867 61.5627 -67.6133 77.0182 -41.0058 -170.1818 175.7358 57.7118 -71.4642 -59.3222 -177.3462 53.4778 -12.8846 -130.9086 99.9154 76.5646 -41.4594 -170.6354 -170.5748 -41.3898 76.6463 -67.6053 61.5796 179.6157 -71.4768 57.7082 175.7443 -170.1532 -40.9683 77.0678 53.426 -177.3891 -59.353 99.932 -130.883 -12.8469 -44.321 -166.01 76.6079 -178.6219 59.6891 -57.693 63.4855 -58.2035 -175.5856 -60.1116 179.6959 59.1028 68.3487 -51.8437 -172.4368 -174.0555 65.7521 -54.8411 -50.7627 -168.1621 71.5862 65.1422 -52.2572 -172.5089 -168.7737 70.9499 -48.3329 73.6938 -46.5825 -165.8654 71.6154 -50.7388 -168.1313 -172.4921 65.1536 -52.2388 -168.6512 71.0659 -48.2068 73.7775 -46.5053 -165.7781 -172.5091 -52.2392 65.1506 71.6001 -168.13 -50.7402 73.9265 -46.3516 -165.6207 -168.522 71.1999 -48.0692 76.6197 -165.9966 -44.2774 -175.5361 -58.1524 63.5668 -57.6661 59.7176 -178.5632 -60.3923 179.4297 58.8282 -174.3445 65.4775 -55.1239 68.0625 -52.1155 -172.717 -60.2552 179.5572 58.9523 -174.1897 65.6228 -54.9821 68.2244 -51.9632 -172.5681 -44.2976 -166.003 76.6146 63.5381 -58.1672 -175.5496 -178.5822 59.7125 -57.6699 56.9242 179.3272 -61.3636 178.8122 -58.7849 60.5243 -61.9312 60.4717 179.7809 56.892 178.7923 -61.9528 179.2835 -58.8162 60.4387 -61.3929 60.5074 179.7623 56.9112 -61.3828 179.2964 -61.9257 179.7803 60.4595 178.8283 60.5343</array>
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</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="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="57">7 8 10 11 12 14 16 17 19 21 22 26 29 32 34 38 41 45 49 53 57 13 15 18 20 23 24 25 27 28 30 31 33 35 36 37 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 61 62 63 64</array>
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
</module>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="3">1 2 9</array>
<scalar dataType="xsd:string" dictRef="cc:basis">SDDALL</scalar>
</module>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="4">3 4 5 6</array>
<scalar dataType="xsd:string" dictRef="cc:basis">SDDALL</scalar>
<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.</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">5.0300000000e-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">G and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.7145940 4.6805000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">180.10310800 24.99722800</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">P - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">8.1421370 4.6259860</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">123.77275200 19.53022800</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">D - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">6.6184150 3.2487520</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">48.37502200 8.89205300</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">F - G</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">-24.80517700 -4.15378200</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">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">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">G and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.7145940 4.6805000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">180.10310800 24.99722800</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">P - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">8.1421370 4.6259860</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">123.77275200 19.53022800</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">D - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">6.6184150 3.2487520</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">48.37502200 8.89205300</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">F - G</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">-24.80517700 -4.15378200</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
</module>
</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:integer" dictRef="x:valelectrons">6</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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.7438916</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">37.97481900</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.0860874</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">18.79052931</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">4.8624140</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-7.83796400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
</module>
</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:integer" dictRef="x:valelectrons">6</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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.7438916</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">37.97481900</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.0860874</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">18.79052931</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">4.8624140</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-7.83796400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
</module>
</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:integer" dictRef="x:valelectrons">6</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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.7438916</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">37.97481900</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.0860874</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">18.79052931</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">4.8624140</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-7.83796400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
</module>
</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:integer" dictRef="x:valelectrons">6</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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.7438916</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">37.97481900</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">3.0860874</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">18.79052931</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">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="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">4.8624140</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-7.83796400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">17</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">17</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">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">G and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.7145940 4.6805000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">180.10310800 24.99722800</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">P - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">8.1421370 4.6259860</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">123.77275200 19.53022800</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">D - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">6.6184150 3.2487520</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">48.37502200 8.89205300</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">F - G</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">-24.80517700 -4.15378200</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">17</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">7</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">7</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">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">14</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</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">15</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">16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</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">7</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">18</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">19</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</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">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">21</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">6</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">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">24</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">25</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">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">27</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">28</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">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">30</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">31</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">32</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">6</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 cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">39</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">40</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">41</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">42</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">43</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">44</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">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">46</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">47</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">48</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">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">50</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">51</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">52</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">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">54</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">55</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">56</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">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</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">58</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">59</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">60</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">61</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">62</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">63</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">64</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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</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">64</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">64</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">64</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">T</scalar>
</list>
</list>
</module>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="Mo" id="a1" x3="0.182529" y3="1.604571" z3="0.109635">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Mo" id="a2" x3="1.299031" y3="-0.961117" z3="0.107754">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a3" x3="-0.235146" y3="-2.004793" z3="1.526636">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a4" x3="1.855163" y3="0.79607" z3="1.526562">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a5" x3="-1.615329" y3="1.205218" z3="1.53094">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a6" x3="-0.000428" y3="0.000686" z3="-1.637056">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a7" x3="1.471948" y3="-3.054686" z3="-1.281427">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a8" x3="1.908787" y3="2.802611" z3="-1.279028">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Mo" id="a9" x3="-1.480778" y3="-0.643811" z3="0.109392">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a10" x3="-3.381441" y3="0.253857" z3="-1.277174">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a11" x3="-3.307255" y3="-1.562026" z3="1.201033">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<bondArray>
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<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a6" order="S"/>
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<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a17" order="S"/>
<bond atomRefs2="a2 a9" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
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<bond atomRefs2="a2 a12" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
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<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a3 a9" order="S"/>
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<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a11 a21" order="S"/>
<bond atomRefs2="a11 a22" order="S"/>
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<bond atomRefs2="a12 a53" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
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<bond atomRefs2="a16 a60" order="S"/>
<bond atomRefs2="a17 a29" order="S"/>
<bond atomRefs2="a17 a49" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
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<bond atomRefs2="a19 a41" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a21 a38" order="S"/>
<bond atomRefs2="a21 a63" order="S"/>
<bond atomRefs2="a21 a64" order="S"/>
<bond atomRefs2="a22 a24" order="S"/>
<bond atomRefs2="a22 a23" order="S"/>
<bond atomRefs2="a22 a25" order="S"/>
<bond atomRefs2="a26 a57" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a28" order="S"/>
<bond atomRefs2="a29 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a32 a62" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a34 a36" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a34 a37" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a40" order="S"/>
<bond atomRefs2="a41 a43" order="S"/>
<bond atomRefs2="a41 a42" order="S"/>
<bond atomRefs2="a41 a44" order="S"/>
<bond atomRefs2="a45 a47" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a45 a48" order="S"/>
<bond atomRefs2="a49 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a52" order="S"/>
<bond atomRefs2="a53 a55" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a53 a56" order="S"/>
<bond atomRefs2="a57 a58" order="S"/>
<bond atomRefs2="a57 a59" order="S"/>
</bondArray>
<formula concise="C12H36Cl3Mo3N6S4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">750.6076000000006</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/3C4H12N2.3ClH.3Mo.4S/c3*1-5-3-4-6-2;;;;;;;;;;/h3*5-6H,3-4H2,1-2H3;3*1H;;;;;;;/q;;;;;;3*+1;;;;/p-3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,45,21,38,11,14;41,53,57,26,19,12;34,49,32,29,16,17;7;8;10;1;2;9;3;4;5;6/E:3*(1,2)(3,4)(5,6);;;;;;;;;;/rA:64MoMoSSSS3ClClMoClN4N4HN4HN4N4HN4HCCHHHCHHCHHCHCHHHCHHCHHHCHHHCHHHCHHHCHHHHHHH/rB:s1;s2;s1s2;s1;s1s2;s2;s1;s1s2s3s5s6;s9;s9;s2;s12;s9;s14;s1;s1;s17;s2;s19;s11;s11;s22;s22;s22;s12;s26;s26;s17;s29;s29;s16s29;s32;s16;s34;s34;s34;s14s21;s38;s38;s19;s41;s41;s41;s14;s45;s45;s45;s17;s49;s49;s49;s12;s53;s53;s53;s19s26;s57;s57;s16;s11;s32;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a64" x3="-2.681734" y3="-3.549802" z3="1.295774">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a9" order="S"/>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a6" order="S"/>
<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a17" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a9" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a12" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a3 a9" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a11 a21" order="S"/>
<bond atomRefs2="a11 a22" order="S"/>
<bond atomRefs2="a11 a61" order="S"/>
<bond atomRefs2="a12 a53" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a14 a45" order="S"/>
<bond atomRefs2="a14 a38" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a16 a32" order="S"/>
<bond atomRefs2="a16 a60" order="S"/>
<bond atomRefs2="a17 a29" order="S"/>
<bond atomRefs2="a17 a49" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a19 a57" order="S"/>
<bond atomRefs2="a19 a41" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a21 a38" order="S"/>
<bond atomRefs2="a21 a63" order="S"/>
<bond atomRefs2="a21 a64" order="S"/>
<bond atomRefs2="a22 a24" order="S"/>
<bond atomRefs2="a22 a23" order="S"/>
<bond atomRefs2="a22 a25" order="S"/>
<bond atomRefs2="a26 a57" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a28" order="S"/>
<bond atomRefs2="a29 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a32 a62" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a34 a36" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a34 a37" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a40" order="S"/>
<bond atomRefs2="a41 a43" order="S"/>
<bond atomRefs2="a41 a42" order="S"/>
<bond atomRefs2="a41 a44" order="S"/>
<bond atomRefs2="a45 a47" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a45 a48" order="S"/>
<bond atomRefs2="a49 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a52" order="S"/>
<bond atomRefs2="a53 a55" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a53 a56" order="S"/>
<bond atomRefs2="a57 a58" order="S"/>
<bond atomRefs2="a57 a59" order="S"/>
</bondArray>
<formula concise="C12H36Cl3Mo3N6S4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">750.6076000000006</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/3C4H12N2.3ClH.3Mo.4S/c3*1-5-3-4-6-2;;;;;;;;;;/h3*5-6H,3-4H2,1-2H3;3*1H;;;;;;;/q;;;;;;3*+1;;;;/p-3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,45,21,38,11,14;41,53,57,26,19,12;34,49,32,29,16,17;7;8;10;1;2;9;3;4;5;6/E:3*(1,2)(3,4)(5,6);;;;;;;;;;/rA:64MoMoSSSS3ClClMoClN4N4HN4HN4N4HN4HCCHHHCHHCHHCHCHHHCHHCHHHCHHHCHHHCHHHCHHHHHHH/rB:s1;s2;s1s2;s1;s1s2;s2;s1;s1s2s3s5s6;s9;s9;s2;s12;s9;s14;s1;s1;s17;s2;s19;s11;s11;s22;s22;s22;s12;s26;s26;s17;s29;s29;s16s29;s32;s16;s34;s34;s34;s14s21;s38;s38;s19;s41;s41;s41;s14;s45;s45;s45;s17;s49;s49;s49;s12;s53;s53;s53;s19s26;s57;s57;s16;s11;s32;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1147716 0.1147416 0.0820110</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 672 672 673 674 675 MxSgAt= 64 MxSgA2= 64.</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">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 34191 NPrTT= 142366 LenC2= 29016 LenP2D= 78995.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 658 RedAO= T EigKep= 6.37D-05 NBF= 658</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 666 667 673 673 675 MxSgAt= 64 MxSgA2= 64.</array>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">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">-2431.14535844799</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2431.06813660707</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077221840920</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.40307031526</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.334933708194</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2425.56687754175</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">6.836192773517</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.19804251740</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.631164975656</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92306303047</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.725020513068</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92809466224</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005031631765</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92918175986</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001087097620</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92974050909</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000558749238</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92977025531</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029746220</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92981135786</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041102542</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982227382</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010915962</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982545845</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003184634</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982597928</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000520824</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982609753</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118253</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982616605</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068518</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982619824</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032189</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982620759</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009357</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982620859</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000995</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982620873</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982620990</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001174</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982620978</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000124</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.92982620989</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2432.92982621</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">2.263242427451e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.424862129079e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.239810968234e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=     1470494 IEndB=     1470494 NGot= 12348030976 MDV= 12347056679</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 12347056679 LenY= 12346577123</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-3.23057380e-03 -4.97781119e-04 1.49862529e+00</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="64">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="64">42 42 16 16 16 16 17 17 42 17 7 7 1 7 1 7 7 1 7 1 6 6 1 1 1 6 1 1 6 1 1 6 1 6 1 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003812600 -0.022570227 0.006349923</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.017612991 0.014776679 0.006473678</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000436335 0.007752095 -0.011247781</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007043937 -0.003312588 -0.011155639</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006460118 -0.004377820 -0.011421085</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000055389 -0.000043400 0.013238504</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000671326 0.003097360 0.000784363</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002240193 -0.002089103 0.000712302</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.021315877 0.007509310 0.006462434</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002921385 -0.000762744 0.000779720</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005180667 -0.001110531 -0.001430147</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004111225 0.002885888 0.000507851</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108185 -0.006089521 -0.002363845</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000659390 -0.005006870 0.000535272</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005161123 0.003128158 -0.002463134</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701968 0.002104308 0.000666641</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001567013 0.005089655 -0.001518273</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005942781 -0.001739730 0.003888355</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003616368 -0.003879243 -0.001440447</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001426686 0.005994326 0.003829895</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673284 0.002208738 0.003242936</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000121237 -0.000258150 -0.001082037</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003978150 0.002429779 -0.003152176</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005380871 0.002558079 -0.001913566</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000166101 -0.005826142 -0.001553138</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001657365 0.000815958 -0.003515513</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005512478 -0.002063366 0.001429858</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377121 0.004671234 0.002677731</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002230940 -0.000548298 0.003291529</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004504040 0.001304117 -0.002875633</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538980 -0.005864686 -0.001433547</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000195944 -0.001886707 -0.003529442</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003811016 -0.002634110 0.002665665</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000395799 -0.000029897 0.000162180</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004913953 -0.000925582 0.002445571</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003699593 -0.004479772 0.002755075</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001300460 0.004965351 0.001966252</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001526877 0.001150583 -0.003484680</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000961618 0.005839612 0.001447688</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004234453 -0.002001778 0.002649136</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000183288 0.000261049 -0.001108161</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107152 -0.004653210 -0.003179164</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004903902 0.003367631 -0.001911886</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004965635 0.003066758 -0.001535697</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167847 0.000262453 0.000144218</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003307002 -0.003843031 0.002426811</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002045200 0.005413916 0.002781409</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004929406 -0.001347393 0.001972838</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314237 0.000007761 -0.001148038</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004096830 0.002274031 -0.003153598</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464789 -0.005934151 -0.001909037</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005149669 0.002794263 -0.001526118</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181051 -0.000303530 0.000107361</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001661606 0.004741374 0.002430642</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005721865 -0.000952662 0.002708525</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003699252 -0.003570767 0.001959552</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001606407 -0.001745945 0.003255779</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004785848 0.003404459 -0.001415039</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149248 -0.004588129 -0.002901966</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005159366 0.003000642 -0.002450216</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004499469 -0.004325910 0.003858836</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004557168 -0.003755834 0.001470574</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005303275 0.002412238 -0.001421595</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003346274 0.003233023 -0.002838505</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.022570227</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004586859</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /apps/gaussian/g09/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93925987654</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926040006</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000523519</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926040710</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007044</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926042064</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013541</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926042507</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004435</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926042511</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926042564</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000529</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926042567</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926042576</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-2432.93926043</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">2.264375026882e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.435496475880e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.292124444082e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=     1470494 IEndB=     1470494 NGot= 12348030976 MDV= 12347056679</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 12347056679 LenY= 12346577123</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /apps/gaussian/g09/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT232014.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Tue Mar  5 16:45:36 2019</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="64">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="64">Mo Mo S S S S Cl Cl Mo Cl N N H N H N N H N H C C H H H C H H C H H C H C H H H C H H C H H H C H H H C H H H C H H H C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="64">-0.072184 -0.070223 -0.055428 -0.055384 -0.055420 0.254797 -0.280784 -0.281019 -0.071669 -0.281098 -0.618682 -0.625799 0.369523 -0.625620 0.369602 -0.625946 -0.618924 0.369995 -0.618813 0.369934 -0.112247 -0.228665 0.188903 0.160330 0.188516 -0.112748 0.175869 0.205819 -0.112157 0.194089 0.173541 -0.112828 0.205925 -0.230876 0.202739 0.157115 0.198825 -0.112818 0.175929 0.205751 -0.228641 0.188951 0.160356 0.188529 -0.230895 0.202672 0.157090 0.198825 -0.228591 0.188858 0.160416 0.188550 -0.230954 0.202690 0.157068 0.198906 -0.112336 0.173510 0.194158 0.369592 0.369888 0.175915 0.173467 0.194106</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="128">-14.91632 -14.91110 -14.91107 -14.91104 -10.69677 -10.69674 -10.69671 -10.69204 -10.69203 -10.69197 -10.67973 -10.67971 -10.67970 -10.66480 -10.66480 -10.66475 -9.84640 -9.84638 -9.84627 -7.56587 -7.56585 -7.56575 -7.56364 -7.56361 -7.56351 -7.56325 -7.56323 -7.56312 -2.88121 -2.87694 -2.87693 -1.85893 -1.85221 -1.85220 -1.84031 -1.83870 -1.83870 -1.83567 -1.82296 -1.82294 -1.16852 -1.16811 -1.16807 -1.13951 -1.13946 -1.13943 -0.96805 -0.96674 -0.96670 -0.94729 -0.94640 -0.94631 -0.90104 -0.89014 -0.88142 -0.88140 -0.87298 -0.87289 -0.87287 -0.85593 -0.85574 -0.85570 -0.82097 -0.81965 -0.81962 -0.70965 -0.70941 -0.70939 -0.69184 -0.69017 -0.69012 -0.66970 -0.66966 -0.66733 -0.63924 -0.63921 -0.63870 -0.63592 -0.63589 -0.63056 -0.60967 -0.60404 -0.60401 -0.58280 -0.58275 -0.58150 -0.56730 -0.56661 -0.56658 -0.55915 -0.55313 -0.55312 -0.54941 -0.54548 -0.54544 -0.54444 -0.53985 -0.53981 -0.52739 -0.52642 -0.52639 -0.52414 -0.52412 -0.52234 -0.51380 -0.50238 -0.48723 -0.48719 -0.47975 -0.47972 -0.46919 -0.46805 -0.46800 -0.46100 -0.45919 -0.45918 -0.44836 -0.44421 -0.43854 -0.43851 -0.43240 -0.43235 -0.42604 -0.41240 -0.40379 -0.40377 -0.38524 -0.38522</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="525">-0.18147 -0.17448 -0.17447 -0.14256 -0.13381 -0.13380 -0.11914 -0.11913 -0.10882 -0.08404 -0.08403 -0.08236 -0.06979 -0.06979 -0.06740 -0.05939 -0.05937 -0.05447 -0.04990 -0.04645 -0.04644 -0.03957 -0.03226 -0.03207 -0.03206 -0.02534 -0.02243 -0.02242 -0.00275 -0.00272 0.00203 0.00545 0.00546 0.00856 0.01248 0.01248 0.02378 0.03398 0.03526 0.03527 0.05376 0.05380 0.06471 0.06472 0.07002 0.07573 0.07890 0.07934 0.07938 0.08769 0.08778 0.08780 0.09156 0.09162 0.09971 0.09974 0.10322 0.10421 0.11007 0.11242 0.11247 0.11529 0.11531 0.11901 0.12246 0.12675 0.12680 0.13559 0.13564 0.13648 0.14180 0.14299 0.14306 0.14310 0.15049 0.15335 0.15337 0.15665 0.15670 0.16384 0.16388 0.16916 0.17421 0.17427 0.18096 0.18156 0.18163 0.18265 0.19372 0.19383 0.19435 0.19888 0.19892 0.20032 0.21368 0.21571 0.21579 0.22428 0.22431 0.22859 0.23747 0.24043 0.24057 0.25501 0.25574 0.25586 0.26648 0.26656 0.26901 0.27672 0.27675 0.28103 0.28380 0.31050 0.31065 0.32591 0.32955 0.32961 0.33015 0.34600 0.34616 0.36366 0.36371 0.36723 0.37605 0.37618 0.38744 0.38755 0.39567 0.40924 0.41990 0.42001 0.42720 0.44152 0.44155 0.45892 0.45941 0.45949 0.47781 0.48022 0.48026 0.48914 0.49447 0.49590 0.49595 0.51299 0.51306 0.52082 0.52089 0.52766 0.53855 0.53862 0.56137 0.56180 0.56187 0.57171 0.57942 0.58184 0.58191 0.58198 0.58881 0.58884 0.59646 0.60135 0.60140 0.61015 0.62052 0.62100 0.62107 0.64204 0.64205 0.64369 0.64801 0.64816 0.65357 0.65361 0.65803 0.66749 0.68490 0.68494 0.69119 0.69121 0.69219 0.70590 0.70964 0.70975 0.72903 0.73085 0.73095 0.74158 0.74176 0.74444 0.75750 0.75903 0.75916 0.76336 0.78210 0.78221 0.78635 0.79248 0.79349 0.79354 0.81519 0.81527 0.81644 0.82522 0.82534 0.82765 0.83325 0.83332 0.84192 0.85173 0.85179 0.85187 0.85943 0.86434 0.86446 0.86694 0.86976 0.86987 0.88062 0.88067 0.88113 0.88798 0.89019 0.89031 0.89215 0.90367 0.90377 0.92098 0.92109 0.92905 0.92911 0.93092 0.93505 0.94704 0.94711 0.95506 0.95947 0.95951 0.95990 0.96480 0.96491 0.96960 0.96968 0.98268 0.99820 0.99827 1.00258 1.01086 1.01106 1.01204 1.01736 1.02230 1.02568 1.02588 1.04328 1.04332 1.04635 1.05518 1.05525 1.08046 1.08062 1.08081 1.09231 1.10166 1.10171 1.10668 1.10678 1.11117 1.11765 1.12767 1.12775 1.13384 1.13585 1.13593 1.14886 1.14891 1.17110 1.17489 1.17495 1.19444 1.19450 1.20089 1.24061 1.24066 1.24075 1.25901 1.26706 1.26719 1.30250 1.31971 1.31988 1.34237 1.36505 1.36529 1.37946 1.38295 1.38307 1.40835 1.43789 1.43798 1.44298 1.45639 1.45646 1.47982 1.48900 1.48915 1.50453 1.50760 1.50779 1.51718 1.55148 1.55171 1.58823 1.59032 1.59040 1.65035 1.68338 1.68345 1.68511 1.70591 1.70599 1.71495 1.72784 1.72791 1.73366 1.73376 1.73610 1.74786 1.74792 1.74922 1.75258 1.78018 1.78027 1.78687 1.83192 1.83199 1.86813 1.86825 1.86845 1.87352 1.87354 1.87606 1.88919 1.88920 1.89026 1.89937 1.89948 1.89953 1.91258 1.91780 1.91782 1.98178 1.98341 1.98350 1.98696 1.99428 1.99434 1.99762 1.99772 2.00268 2.01028 2.02035 2.02047 2.02050 2.02278 2.02283 2.02578 2.03384 2.03389 2.05180 2.05713 2.05713 2.06140 2.06717 2.06724 2.07588 2.08833 2.08844 2.08886 2.09576 2.09588 2.10610 2.11254 2.11264 2.17262 2.17367 2.17389 2.23798 2.24668 2.24673 2.26758 2.26811 2.26824 2.28575 2.29787 2.29791 2.32160 2.33791 2.33801 2.34788 2.35434 2.35454 2.35795 2.36784 2.36791 2.36834 2.38316 2.38336 2.41438 2.43666 2.44099 2.44104 2.44318 2.44741 2.44748 2.48712 2.49065 2.49078 2.50111 2.50123 2.50540 2.51977 2.51980 2.55132 2.55761 2.55774 2.56443 2.56512 2.56516 2.60017 2.60977 2.60979 2.61094 2.61160 2.61166 2.64633 2.65323 2.65329 2.66403 2.67373 2.67380 2.68429 2.68489 2.68492 2.70322 2.71037 2.71047 2.75807 2.75813 2.76108 2.77988 2.78282 2.78293 2.80630 2.80918 2.80924 2.82960 2.83042 2.83046 2.84084 2.84090 2.84242 2.85485 2.85509 2.85518 2.86614 2.86722 2.86724 2.89676 2.89730 2.89733 3.12519 3.13635 3.13640 3.14724 3.15422 3.15428 3.17929 3.19018 3.19364 3.19366 3.19774 3.19779 3.24552 3.25776 3.25784 3.26889 3.26897 3.27098 3.33814 3.34381 3.34386 3.35367 3.35627 3.35632 3.35710 3.36375 3.36377 3.39339 3.39508 3.39513 3.46370 3.46373 3.46380 3.49464 3.50536 3.50546 6.83304 6.83349 7.17240 7.22738 30.23463 30.23466 30.24481 30.35445 30.38331 30.38340 30.53414 30.64273 30.64277 39.65499 39.72883 39.72891</array>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="64">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="64">Mo Mo S S S S Cl Cl Mo Cl N N H N H N N H N H C C H H H C H H C H H C H C H H H C H H C H H H C H H H C H H H C H H H C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="64">-0.097702 -0.097946 -0.047916 -0.047690 -0.047742 0.293683 -0.280174 -0.279981 -0.098152 -0.280318 -0.617784 -0.621967 0.369064 -0.622007 0.369036 -0.621909 -0.617860 0.372543 -0.617891 0.372509 -0.113395 -0.229718 0.188701 0.160864 0.188233 -0.113997 0.174968 0.209598 -0.113264 0.192626 0.174507 -0.114057 0.209730 -0.231056 0.202920 0.156414 0.198796 -0.114048 0.174962 0.209597 -0.229697 0.188644 0.160908 0.188212 -0.231002 0.202846 0.156461 0.198839 -0.229742 0.188539 0.160946 0.188219 -0.230913 0.202809 0.156464 0.198868 -0.113391 0.174524 0.192726 0.368904 0.372451 0.174920 0.174480 0.192807</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-8.20894982e-05 -3.23459134e-03 1.55319127e+00</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">
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<bond atomRefs2="a45 a47" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a45 a48" order="S"/>
<bond atomRefs2="a49 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a52" order="S"/>
<bond atomRefs2="a53 a55" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a53 a56" order="S"/>
<bond atomRefs2="a57 a58" order="S"/>
<bond atomRefs2="a57 a59" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">750.6076000000006</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/3C4H12N2.3ClH.3Mo.4S/c3*1-5-3-4-6-2;;;;;;;;;;/h3*5-6H,3-4H2,1-2H3;3*1H;;;;;;;/q;;;;;;3*+1;;;;/p-3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,45,21,38,11,14;41,53,57,26,19,12;34,49,32,29,16,17;7;8;10;1;2;9;3;4;5;6/E:3*(1,2)(3,4)(5,6);;;;;;;;;;/rA:64MoMoSSSS3ClClMoClN4N4HN4HN4N4HN4HCCHHHCHHCHHCHCHHHCHHCHHHCHHHCHHHCHHHCHHHHHHH/rB:s1;s2;s1s2;s1;s1s2;s2;s1;s1s2s3s5s6;s9;s9;s2;s12;s9;s14;s1;s1;s17;s2;s19;s11;s11;s22;s22;s22;s12;s26;s26;s17;s29;s29;s16s29;s32;s16;s34;s34;s34;s14s21;s38;s38;s19;s41;s41;s41;s14;s45;s45;s45;s17;s49;s49;s49;s12;s53;s53;s53;s19s26;s57;s57;s16;s11;s32;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-CN11</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">U75793757</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">andres</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">Gen</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">RM062X/ChkBas</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="Mo" id="a1" x3="0.166978" y3="1.564063" z3="0.149824">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Mo" id="a2" x3="1.270324" y3="-0.926234" z3="0.148642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a3" x3="-0.225679" y3="-1.999108" z3="1.537374">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a4" x3="1.844411" y3="0.803888" z3="1.537882">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a5" x3="-1.617598" y3="1.19429" z3="1.539483">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a6" x3="-0.000066" y3="0.001478" z3="-1.582407">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a7" x3="1.426159" y3="-3.008764" z3="-1.265005">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a8" x3="1.891403" y3="2.74326" z3="-1.263132">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Mo" id="a9" x3="-1.437769" y3="-0.636623" z3="0.148989">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a10" x3="-3.320917" y3="0.269798" z3="-1.261802">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a11" x3="-3.27419" y3="-1.547367" z3="1.204456">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a12" x3="3.14826" y3="-0.408607" z3="-1.133487">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="3.351819" y3="0.547405" z3="-0.826419">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a14" x3="-1.928234" y3="-2.520358" z3="-1.13496">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a15" x3="-1.200459" y3="-3.174145" z3="-0.830384">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a16" x3="-1.22128" y3="2.930416" z3="-1.132308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a17" x3="0.296839" y3="3.610098" z3="1.205144">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="1.144191" y3="3.985164" z3="0.770413">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a19" x3="2.976412" y3="-2.063471" z3="1.202653">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="2.876738" y3="-2.984318" z3="0.766984">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="-3.4336" y3="-2.953052" z3="0.767641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-3.419044" y3="-1.438351" z3="2.670954">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-2.569749" y3="-1.926093" z3="3.15341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-4.345877" y3="-1.918016" z3="3.002308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="-3.433107" y3="-0.387612" z3="2.959416">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="4.27072" y3="-1.286996" z3="-0.732851">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="5.225284" y3="-0.857853" z3="-1.057914">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="4.132722" y3="-2.240812" z3="-1.25152">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-0.840912" y3="4.451159" z3="0.76889">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-1.733306" y3="4.098535" z3="1.297665">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-0.674036" y3="5.497148" z3="1.052461">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-1.02279" y3="4.341652" z3="-0.731167">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="-0.127972" y3="4.699762" z3="-1.24969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-1.217146" y3="2.81814" z3="-2.610623">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-0.193794" y3="2.931408" z3="-2.971488">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-1.851039" y3="3.59743" z3="-3.046261">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.612615" y3="1.843298" z3="-2.894506">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-3.249132" y3="-3.054542" z3="-0.732589">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="-3.354553" y3="-4.095581" z3="-1.058451">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-4.007346" y3="-2.458148" z3="-1.249621">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="2.953848" y3="-2.244572" z3="2.669052">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="2.9548" y3="-1.26553" z3="3.152209">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="3.830842" y3="-2.810457" z3="3.000003">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="2.049113" y3="-2.779303" z3="2.957144">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="-1.834883" y3="-2.459194" z3="-2.613268">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-2.447221" y3="-1.630926" z3="-2.972845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-2.190744" y3="-3.39842" z3="-3.049284">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-0.793628" y3="-2.311125" z3="-2.898167">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a49" x3="0.463894" y3="3.680906" z3="2.671652">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-0.385656" y3="3.193719" z3="3.154217">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="0.516827" y3="4.723298" z3="3.002601">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="1.378351" y3="3.16339" z3="2.960539">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a53" x3="3.048719" y3="-0.355192" z3="-2.611678">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="2.638374" y3="-1.299227" z3="-2.973217">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="4.039963" y3="-0.192123" z3="-3.04729">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="2.399187" y3="0.472553" z3="-2.894917">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a57" x3="4.274365" y3="-1.499776" z3="0.767107">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a58" x3="5.09595" y3="-2.168408" z3="1.050465">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a59" x3="4.416192" y3="-0.551103" z3="1.296528">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a60" x3="-2.150996" y3="2.627609" z3="-0.826059">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a61" x3="-4.02254" y3="-1.001079" z3="0.769512">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a62" x3="-1.872092" y3="4.953231" z3="-1.056259">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a63" x3="-4.422737" y3="-3.331706" z3="1.051546">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a64" x3="-2.681734" y3="-3.549802" z3="1.295774">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a9" order="S"/>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a6" order="S"/>
<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a17" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a9" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a12" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a3 a9" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a11 a21" order="S"/>
<bond atomRefs2="a11 a22" order="S"/>
<bond atomRefs2="a11 a61" order="S"/>
<bond atomRefs2="a12 a53" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a14 a45" order="S"/>
<bond atomRefs2="a14 a38" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a16 a32" order="S"/>
<bond atomRefs2="a16 a60" order="S"/>
<bond atomRefs2="a17 a29" order="S"/>
<bond atomRefs2="a17 a49" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a19 a57" order="S"/>
<bond atomRefs2="a19 a41" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a21 a38" order="S"/>
<bond atomRefs2="a21 a63" order="S"/>
<bond atomRefs2="a21 a64" order="S"/>
<bond atomRefs2="a22 a24" order="S"/>
<bond atomRefs2="a22 a23" order="S"/>
<bond atomRefs2="a22 a25" order="S"/>
<bond atomRefs2="a26 a57" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a28" order="S"/>
<bond atomRefs2="a29 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a32 a62" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a34 a36" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a34 a37" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a40" order="S"/>
<bond atomRefs2="a41 a43" order="S"/>
<bond atomRefs2="a41 a42" order="S"/>
<bond atomRefs2="a41 a44" order="S"/>
<bond atomRefs2="a45 a47" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a45 a48" order="S"/>
<bond atomRefs2="a49 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a52" order="S"/>
<bond atomRefs2="a53 a55" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a53 a56" order="S"/>
<bond atomRefs2="a57 a58" order="S"/>
<bond atomRefs2="a57 a59" order="S"/>
</bondArray>
<formula concise="C12H36Cl3Mo3N6S4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">750.6076000000006</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/3C4H12N2.3ClH.3Mo.4S/c3*1-5-3-4-6-2;;;;;;;;;;/h3*5-6H,3-4H2,1-2H3;3*1H;;;;;;;/q;;;;;;3*+1;;;;/p-3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,45,21,38,11,14;41,53,57,26,19,12;34,49,32,29,16,17;7;8;10;1;2;9;3;4;5;6/E:3*(1,2)(3,4)(5,6);;;;;;;;;;/rA:64MoMoSSSS3ClClMoClN4N4HN4HN4N4HN4HCCHHHCHHCHHCHCHHHCHHCHHHCHHHCHHHCHHHCHHHHHHH/rB:s1;s2;s1s2;s1;s1s2;s2;s1;s1s2s3s5s6;s9;s9;s2;s12;s9;s14;s1;s1;s17;s2;s19;s11;s11;s22;s22;s22;s12;s26;s26;s17;s29;s29;s16s29;s32;s16;s34;s34;s34;s14s21;s38;s38;s19;s41;s41;s41;s14;s45;s45;s45;s17;s49;s49;s49;s12;s53;s53;s53;s19s26;s57;s57;s16;s11;s32;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">andres</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="64">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="64">98 98 32 32 32 32 35 35 98 35 14 14 1 14 1 14 14 1 14 1 12 12 1 1 1 12 1 1 12 1 1 12 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="64">97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 34.9688527 34.9688527 97.9055000 34.9688527 14.0030740 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="64">0 0 0 0 0 0 3 3 0 3 2 2 1 2 1 2 2 1 2 1 0 0 1 1 1 0 1 1 0 1 1 0 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="64">-206.6400000 -206.6400000 -192.0000000 -192.0000000 -192.0000000 -192.0000000 -14.2400000 -14.2400000 -206.6400000 -14.2400000 -4.5500000 -4.5500000 -1.0000000 -4.5500000 -1.0000000 -4.5500000 -4.5500000 -1.0000000 -4.5500000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -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 /apps/gaussian/g09/l101.exe)</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/u75793757/m062_cluster.chk"</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="69">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 R66 R67 R68 R69</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 1 1 1 1 1 2 2 2 2 2 2 3 5 6 9 9 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 21 21 21 22 22 22 26 26 26 29 29 29 32 32 34 34 34 38 38 41 41 41 45 45 45 49 49 49 53 53 53 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="69">2 4 5 6 8 9 17 3 4 6 7 9 19 9 9 9 10 11 21 22 61 13 26 53 15 38 45 32 34 60 18 29 49 20 41 57 38 63 64 23 24 25 27 28 57 30 31 32 33 62 35 36 37 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59</array>
<array dataType="xsd:double" dictRef="cc:distance" size="69">2.7238 2.3062 2.2919 2.3388 2.522 2.7236 2.3058 2.306 2.2919 2.339 2.5218 2.7235 2.3054 2.292 2.3061 2.3392 2.5215 2.3056 1.4806 1.4777 1.0235 1.0245 1.4805 1.4825 1.0246 1.4806 1.4825 1.4805 1.4826 1.0246 1.0236 1.4806 1.4777 1.0236 1.4777 1.4806 1.5149 1.0965 1.0956 1.0918 1.0949 1.0897 1.0959 1.0945 1.515 1.0956 1.0965 1.515 1.0944 1.0959 1.091 1.0949 1.0896 1.0959 1.0945 1.0918 1.0949 1.0897 1.091 1.0949 1.0896 1.0918 1.0949 1.0897 1.091 1.0949 1.0896 1.0965 1.0956</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="147">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="147">2 2 2 4 4 4 4 4 5 5 5 6 6 8 8 9 1 1 1 3 3 3 3 4 4 4 4 6 6 7 7 9 1 1 1 2 2 2 3 3 3 3 5 5 5 6 6 10 9 9 9 21 21 22 13 13 26 15 15 38 32 32 34 1 1 1 18 18 29 2 2 2 20 20 41 11 11 11 38 38 63 11 11 11 23 23 24 12 12 12 27 27 28 17 17 17 30 30 31 16 16 16 29 29 33 16 16 16 35 35 36 14 14 14 21 21 39 19 19 19 42 42 43 14 14 14 46 46 47 17 17 17 50 50 51 12 12 12 54 54 55 19 19 19 26 26 58</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="147">5 8 17 5 6 8 9 17 6 8 17 8 17 9 17 17 3 7 19 4 6 7 19 6 7 9 19 7 19 9 19 19 3 10 11 5 10 11 5 6 10 11 6 10 11 10 11 11 21 22 61 22 61 61 26 53 53 38 45 45 34 60 60 18 29 49 29 49 49 20 41 57 41 57 57 38 63 64 63 64 64 23 24 25 24 25 25 27 28 57 28 57 57 30 31 32 31 32 32 29 33 62 33 62 62 35 36 37 36 37 37 21 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 26 58 59 58 59 59</array>
<array dataType="xsd:double" dictRef="cc:angle" size="147">99.6814 98.6424 142.0603 98.5248 106.1115 89.6557 99.3467 88.6279 106.5992 161.3605 84.808 86.9202 159.3613 141.3038 78.6397 138.6149 99.3415 141.2872 138.6404 98.55 106.133 89.6257 88.5822 106.5729 161.3854 99.7131 84.8297 86.9181 159.379 98.588 78.6498 142.0206 99.7032 98.6121 142.0281 99.3253 141.3287 138.5934 98.5085 106.5881 161.3629 84.7846 106.1196 89.6401 88.595 86.9522 159.4097 78.6546 109.0094 120.2158 100.1947 110.6272 107.6157 108.1003 108.7763 106.1743 110.0046 108.8256 106.1415 110.0026 109.9977 108.8062 106.1516 100.2175 109.0215 120.2052 107.6291 108.0811 110.614 100.2022 120.1882 109.0534 108.0975 107.6182 110.6075 110.0388 110.4008 107.5187 110.0663 110.9355 107.8274 109.2292 110.5482 109.5797 109.2104 108.8947 109.3524 110.3511 107.0508 110.6752 108.091 110.278 110.3106 107.5103 110.4098 110.0556 107.8287 110.9055 110.0768 110.6875 107.0462 110.3449 110.3221 110.268 108.0879 108.9391 109.9505 109.0578 109.727 110.3124 108.8426 110.7076 110.3493 107.0417 110.2659 110.3011 108.0903 109.2228 110.5517 109.5826 109.208 108.8909 109.3586 108.9431 109.9516 109.0564 109.7283 110.3042 108.8458 109.2266 110.5514 109.585 109.1984 108.8984 109.3547 108.935 109.9538 109.0615 109.726 110.3028 108.8504 110.0365 110.4057 107.5173 110.078 110.9237 107.8261</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="147">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="199">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="199">5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 2 2 2 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 9 4 4 4 7 7 7 19 19 19 1 1 1 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 10 10 10 9 9 9 22 22 22 61 61 61 9 9 9 21 21 21 61 61 61 13 13 13 53 53 53 13 13 13 26 26 26 15 15 15 45 45 45 15 15 15 38 38 38 34 34 34 60 60 60 32 32 32 60 60 60 1 1 1 18 18 18 49 49 49 1 1 1 18 18 18 29 29 29 2 2 2 20 20 20 57 57 57 2 2 2 20 20 20 41 41 41 11 11 11 63 63 63 64 64 64 12 12 12 27 27 27 28 28 28 17 17 17 30 30 30 31 31 31</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="199">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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="199">2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 53 53 53 53 53 53 38 38 38 38 38 38 45 45 45 45 45 45 32 32 32 32 32 32 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 49 49 49 49 49 49 49 49 49 41 41 41 41 41 41 41 41 41 57 57 57 57 57 57 57 57 57 38 38 38 38 38 38 38 38 38 57 57 57 57 57 57 57 57 57 32 32 32 32 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="199">3 7 19 3 7 19 3 7 19 3 10 11 3 10 11 3 10 11 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 1 5 10 11 5 10 11 5 10 11 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 38 63 64 38 63 64 38 63 64 23 24 25 23 24 25 23 24 25 27 28 57 27 28 57 54 55 56 54 55 56 21 39 40 21 39 40 46 47 48 46 47 48 29 33 62 29 33 62 35 36 37 35 36 37 30 31 32 30 31 32 30 31 32 50 51 52 50 51 52 50 51 52 42 43 44 42 43 44 42 43 44 26 58 59 26 58 59 26 58 59 14 39 40 14 39 40 14 39 40 19 58 59 19 58 59 19 58 59 16 33 62 16 33 62 16 33 62</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="199">0.3367 101.5609 -98.2269 176.9061 -81.8696 78.3426 94.3232 -164.4525 -4.2403 0.338 176.8747 94.3057 101.6255 -81.8377 -164.4067 -98.2939 78.2428 -4.3261 76.5829 -170.609 -41.4407 76.9904 -170.2015 -41.0332 175.6791 -71.5127 57.6556 -59.3908 53.4173 -177.4144 -12.9341 99.874 -130.9577 179.6139 -67.5779 61.5904 75.9009 0.2875 101.5317 -98.2611 176.8711 -81.8847 78.3226 94.3405 -164.4154 -4.2081 179.5867 61.5627 -67.6133 77.0182 -41.0058 -170.1818 175.7358 57.7118 -71.4642 -59.3222 -177.3462 53.4778 -12.8846 -130.9086 99.9154 76.5646 -41.4594 -170.6354 -170.5748 -41.3898 76.6463 -67.6053 61.5796 179.6157 -71.4768 57.7082 175.7443 -170.1532 -40.9683 77.0678 53.426 -177.3891 -59.353 99.932 -130.883 -12.8469 -44.321 -166.01 76.6079 -178.6219 59.6891 -57.693 63.4855 -58.2035 -175.5856 -60.1116 179.6959 59.1028 68.3487 -51.8437 -172.4368 -174.0555 65.7521 -54.8411 -50.7627 -168.1621 71.5862 65.1422 -52.2572 -172.5089 -168.7737 70.9499 -48.3329 73.6938 -46.5825 -165.8654 71.6154 -50.7388 -168.1313 -172.4921 65.1536 -52.2388 -168.6512 71.0659 -48.2068 73.7775 -46.5053 -165.7781 -172.5091 -52.2392 65.1506 71.6001 -168.13 -50.7402 73.9265 -46.3516 -165.6207 -168.522 71.1999 -48.0692 76.6197 -165.9966 -44.2774 -175.5361 -58.1524 63.5668 -57.6661 59.7176 -178.5632 -60.3923 179.4297 58.8282 -174.3445 65.4775 -55.1239 68.0625 -52.1155 -172.717 -60.2552 179.5572 58.9523 -174.1897 65.6228 -54.9821 68.2244 -51.9632 -172.5681 -44.2976 -166.003 76.6146 63.5381 -58.1672 -175.5496 -178.5822 59.7125 -57.6699 56.9242 179.3272 -61.3636 178.8122 -58.7849 60.5243 -61.9312 60.4717 179.7809 56.892 178.7923 -61.9528 179.2835 -58.8162 60.4387 -61.3929 60.5074 179.7623 56.9112 -61.3828 179.2964 -61.9257 179.7803 60.4595 178.8283 60.5343 -58.7865</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="199">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
</list>
</module>
<module cmlx:templateRef="l103.trust">
<scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
<scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
<scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
<scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Red2BG is reusing G-inverse.</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" dataType="xsd:double" dictRef="" size="186">0.00228 0.00239 0.00240 0.00415 0.00425 0.00428 0.00467 0.00473 0.00474 0.00653 0.00658 0.00663 0.00833 0.00990 0.00998 0.01450 0.01682 0.01689 0.01752 0.01772 0.01793 0.01963 0.01978 0.02335 0.02718 0.02744 0.02768 0.03257 0.03267 0.03334 0.03386 0.03396 0.03411 0.03898 0.03916 0.04081 0.04156 0.04194 0.04285 0.04303 0.04305 0.04565 0.04590 0.04601 0.04842 0.04844 0.04845 0.04897 0.04903 0.04909 0.04975 0.04976 0.04984 0.05953 0.06124 0.06129 0.06195 0.06229 0.06270 0.06295 0.06320 0.06323 0.06432 0.06459 0.06517 0.06996 0.07076 0.07097 0.07492 0.07539 0.07546 0.07825 0.08104 0.08115 0.08350 0.08484 0.08501 0.08542 0.08893 0.08971 0.09028 0.10330 0.10516 0.10525 0.11304 0.11400 0.11427 0.12029 0.12302 0.12339 0.12658 0.13200 0.13246 0.13267 0.13275 0.13278 0.13313 0.13370 0.13517 0.13558 0.13946 0.14016 0.15358 0.15359 0.15684 0.16418 0.16474 0.16531 0.17442 0.17525 0.17545 0.17792 0.17890 0.17958 0.17970 0.17981 0.17992 0.18314 0.18349 0.18388 0.23345 0.23491 0.23536 0.26049 0.26085 0.26110 0.29553 0.29752 0.29813 0.30786 0.30905 0.30908 0.32989 0.33091 0.33102 0.33816 0.33823 0.33839 0.34019 0.34028 0.34044 0.34050 0.34053 0.34059 0.34374 0.34389 0.34411 0.34579 0.34584 0.34626 0.34999 0.35001 0.35019 0.35085 0.35098 0.35131 0.35400 0.35409 0.35417 0.35585 0.35625 0.35649 0.35683 0.35694 0.35707 0.36371 0.36383 0.36399 0.36500 0.36623 0.36721 0.42766 0.42820 0.42877 0.43160 0.43168 0.43172 0.45223 0.45515 0.45629 0.63673 0.63925 0.64507 2.89568 2.92004 2.94724</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 72.15 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00021452 0.00000004</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="415">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 R66 R67 R68 R69 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 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</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
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</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>
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<array dataType="xsd:string" dictRef="g:symbol" size="69">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 R66 R67 R68 R69</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="147">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="147">2 2 2 4 4 4 4 4 5 5 5 6 6 8 8 9 1 1 1 3 3 3 3 4 4 4 4 6 6 7 7 9 1 1 1 2 2 2 3 3 3 3 5 5 5 6 6 10 9 9 9 21 21 22 13 13 26 15 15 38 32 32 34 1 1 1 18 18 29 2 2 2 20 20 41 11 11 11 38 38 63 11 11 11 23 23 24 12 12 12 27 27 28 17 17 17 30 30 31 16 16 16 29 29 33 16 16 16 35 35 36 14 14 14 21 21 39 19 19 19 42 42 43 14 14 14 46 46 47 17 17 17 50 50 51 12 12 12 54 54 55 19 19 19 26 26 58</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 14 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="147">5 8 17 5 6 8 9 17 6 8 17 8 17 9 17 17 3 7 19 4 6 7 19 6 7 9 19 7 19 9 19 19 3 10 11 5 10 11 5 6 10 11 6 10 11 10 11 11 21 22 61 22 61 61 26 53 53 38 45 45 34 60 60 18 29 49 29 49 49 20 41 57 41 57 57 38 63 64 63 64 64 23 24 25 24 25 25 27 28 57 28 57 57 30 31 32 31 32 32 29 33 62 33 62 62 35 36 37 36 37 37 21 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 26 58 59 58 59 59</array>
<array dataType="xsd:double" dictRef="cc:angle" size="147">99.6814 98.6424 142.0603 98.5248 106.1115 89.6557 99.3467 88.6279 106.5992 161.3605 84.808 86.9202 159.3613 141.3038 78.6397 138.6149 99.3415 141.2872 138.6404 98.55 106.133 89.6257 88.5822 106.5729 161.3854 99.7131 84.8297 86.9181 159.379 98.588 78.6498 142.0206 99.7032 98.6121 142.0281 99.3253 141.3287 138.5934 98.5085 106.5881 161.3629 84.7846 106.1196 89.6401 88.595 86.9522 159.4097 78.6546 109.0094 120.2158 100.1947 110.6272 107.6157 108.1003 108.7763 106.1743 110.0046 108.8256 106.1415 110.0026 109.9977 108.8062 106.1516 100.2175 109.0215 120.2052 107.6291 108.0811 110.614 100.2022 120.1882 109.0534 108.0975 107.6182 110.6075 110.0388 110.4008 107.5187 110.0663 110.9355 107.8274 109.2292 110.5482 109.5797 109.2104 108.8947 109.3524 110.3511 107.0508 110.6752 108.091 110.278 110.3106 107.5103 110.4098 110.0556 107.8287 110.9055 110.0768 110.6875 107.0462 110.3449 110.3221 110.268 108.0879 108.9391 109.9505 109.0578 109.727 110.3124 108.8426 110.7076 110.3493 107.0417 110.2659 110.3011 108.0903 109.2228 110.5517 109.5826 109.208 108.8909 109.3586 108.9431 109.9516 109.0564 109.7283 110.3042 108.8458 109.2266 110.5514 109.585 109.1984 108.8984 109.3547 108.935 109.9538 109.0615 109.726 110.3028 108.8504 110.0365 110.4057 107.5173 110.078 110.9237 107.8261</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="198">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="198">5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 2 2 2 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 9 4 4 4 7 7 7 19 19 19 1 1 1 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 10 10 10 9 9 9 22 22 22 61 61 61 9 9 9 21 21 21 61 61 61 13 13 13 53 53 53 13 13 13 26 26 26 15 15 15 45 45 45 15 15 15 38 38 38 34 34 34 60 60 60 32 32 32 60 60 60 1 1 1 18 18 18 49 49 49 1 1 1 18 18 18 29 29 29 2 2 2 20 20 20 57 57 57 2 2 2 20 20 20 41 41 41 11 11 11 63 63 63 64 64 64 12 12 12 27 27 27 28 28 28 17 17 17 30 30 30 31 31</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="198">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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="198">2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 53 53 53 53 53 53 38 38 38 38 38 38 45 45 45 45 45 45 32 32 32 32 32 32 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 49 49 49 49 49 49 49 49 49 41 41 41 41 41 41 41 41 41 57 57 57 57 57 57 57 57 57 38 38 38 38 38 38 38 38 38 57 57 57 57 57 57 57 57 57 32 32 32 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="198">3 7 19 3 7 19 3 7 19 3 10 11 3 10 11 3 10 11 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 18 29 49 1 5 10 11 5 10 11 5 10 11 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 20 41 57 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 21 22 61 38 63 64 38 63 64 38 63 64 23 24 25 23 24 25 23 24 25 27 28 57 27 28 57 54 55 56 54 55 56 21 39 40 21 39 40 46 47 48 46 47 48 29 33 62 29 33 62 35 36 37 35 36 37 30 31 32 30 31 32 30 31 32 50 51 52 50 51 52 50 51 52 42 43 44 42 43 44 42 43 44 26 58 59 26 58 59 26 58 59 14 39 40 14 39 40 14 39 40 19 58 59 19 58 59 19 58 59 16 33 62 16 33 62 16 33</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="198">0.3367 101.5609 -98.2269 176.9061 -81.8696 78.3426 94.3232 -164.4525 -4.2403 0.338 176.8747 94.3057 101.6255 -81.8377 -164.4067 -98.2939 78.2428 -4.3261 76.5829 -170.609 -41.4407 76.9904 -170.2015 -41.0332 175.6791 -71.5127 57.6556 -59.3908 53.4173 -177.4144 -12.9341 99.874 -130.9577 179.6139 -67.5779 61.5904 75.9009 0.2875 101.5317 -98.2611 176.8711 -81.8847 78.3226 94.3405 -164.4154 -4.2081 179.5867 61.5627 -67.6133 77.0182 -41.0058 -170.1818 175.7358 57.7118 -71.4642 -59.3222 -177.3462 53.4778 -12.8846 -130.9086 99.9154 76.5646 -41.4594 -170.6354 -170.5748 -41.3898 76.6463 -67.6053 61.5796 179.6157 -71.4768 57.7082 175.7443 -170.1532 -40.9683 77.0678 53.426 -177.3891 -59.353 99.932 -130.883 -12.8469 -44.321 -166.01 76.6079 -178.6219 59.6891 -57.693 63.4855 -58.2035 -175.5856 -60.1116 179.6959 59.1028 68.3487 -51.8437 -172.4368 -174.0555 65.7521 -54.8411 -50.7627 -168.1621 71.5862 65.1422 -52.2572 -172.5089 -168.7737 70.9499 -48.3329 73.6938 -46.5825 -165.8654 71.6154 -50.7388 -168.1313 -172.4921 65.1536 -52.2388 -168.6512 71.0659 -48.2068 73.7775 -46.5053 -165.7781 -172.5091 -52.2392 65.1506 71.6001 -168.13 -50.7402 73.9265 -46.3516 -165.6207 -168.522 71.1999 -48.0692 76.6197 -165.9966 -44.2774 -175.5361 -58.1524 63.5668 -57.6661 59.7176 -178.5632 -60.3923 179.4297 58.8282 -174.3445 65.4775 -55.1239 68.0625 -52.1155 -172.717 -60.2552 179.5572 58.9523 -174.1897 65.6228 -54.9821 68.2244 -51.9632 -172.5681 -44.2976 -166.003 76.6146 63.5381 -58.1672 -175.5496 -178.5822 59.7125 -57.6699 56.9242 179.3272 -61.3636 178.8122 -58.7849 60.5243 -61.9312 60.4717 179.7809 56.892 178.7923 -61.9528 179.2835 -58.8162 60.4387 -61.3929 60.5074 179.7623 56.9112 -61.3828 179.2964 -61.9257 179.7803 60.4595 178.8283 60.5343</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="198">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1147716 0.1147416 0.0820110</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
<array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 34191 NPrTT= 142366 LenC2= 29016 LenP2D= 78995.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 658 RedAO= T EigKep= 6.37D-05 NBF= 658</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 666 667 673 673 675 MxSgAt= 64 MxSgA2= 64.</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">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-2432.93926042562</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2432.93926043</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">2.264375026826e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.435496475526e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.292124440592e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=     1470494 IEndB=     1470494 NGot= 12348030976 MDV= 12347056679</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 12347056679 LenY= 12346577123</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    64.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     65 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 12348029674 using IRadAn= 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="5">Generate precomputed XC quadrature information.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</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 195 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">195 vectors produced by pass 0 Test12= 6.98D-14 1.00D-09 XBig12= 4.16D+02 5.23D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">192 vectors produced by pass 1 Test12= 6.98D-14 1.00D-09 XBig12= 3.33D+02 3.25D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">192 vectors produced by pass 2 Test12= 6.98D-14 1.00D-09 XBig12= 1.12D+01 3.76D-01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">192 vectors produced by pass 3 Test12= 6.98D-14 1.00D-09 XBig12= 1.37D-01 3.43D-02.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">192 vectors produced by pass 4 Test12= 6.98D-14 1.00D-09 XBig12= 1.15D-03 2.91D-03.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">192 vectors produced by pass 5 Test12= 6.98D-14 1.00D-09 XBig12= 7.56D-06 2.98D-04.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">170 vectors produced by pass 6 Test12= 6.98D-14 1.00D-09 XBig12= 4.08D-08 1.84D-05.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 7 Test12= 6.98D-14 1.00D-09 XBig12= 1.69D-10 8.11D-07.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 6.98D-14 1.00D-09 XBig12= 6.56D-13 5.66D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 6.98D-14 1.00D-09 XBig12= 6.62D-15 5.80D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1372 with 195 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 403.41 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">431.587 -0.037 431.722 -0.039 0.037 346.935</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">655.809 0.055 655.802 -0.026 0.008 567.903</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /apps/gaussian/g09/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT135128S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Tue Mar  5 19:06:37 2019</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="128">-14.91632 -14.91110 -14.91107 -14.91104 -10.69677 -10.69674 -10.69671 -10.69204 -10.69203 -10.69197 -10.67972 -10.67971 -10.67970 -10.66480 -10.66480 -10.66475 -9.84640 -9.84638 -9.84627 -7.56587 -7.56585 -7.56575 -7.56364 -7.56361 -7.56351 -7.56325 -7.56323 -7.56312 -2.88121 -2.87694 -2.87693 -1.85893 -1.85221 -1.85220 -1.84031 -1.83870 -1.83870 -1.83567 -1.82296 -1.82294 -1.16852 -1.16811 -1.16807 -1.13951 -1.13946 -1.13943 -0.96805 -0.96674 -0.96670 -0.94729 -0.94640 -0.94631 -0.90104 -0.89014 -0.88142 -0.88140 -0.87298 -0.87289 -0.87286 -0.85593 -0.85574 -0.85570 -0.82097 -0.81965 -0.81962 -0.70965 -0.70941 -0.70939 -0.69184 -0.69017 -0.69012 -0.66970 -0.66966 -0.66733 -0.63924 -0.63921 -0.63870 -0.63592 -0.63589 -0.63056 -0.60967 -0.60404 -0.60401 -0.58280 -0.58275 -0.58150 -0.56730 -0.56661 -0.56658 -0.55915 -0.55313 -0.55312 -0.54941 -0.54548 -0.54544 -0.54444 -0.53985 -0.53981 -0.52739 -0.52642 -0.52639 -0.52414 -0.52412 -0.52234 -0.51380 -0.50238 -0.48723 -0.48719 -0.47975 -0.47972 -0.46919 -0.46805 -0.46800 -0.46100 -0.45919 -0.45918 -0.44836 -0.44421 -0.43854 -0.43851 -0.43240 -0.43235 -0.42604 -0.41240 -0.40379 -0.40377 -0.38524 -0.38522</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="525">-0.18147 -0.17448 -0.17447 -0.14256 -0.13381 -0.13380 -0.11914 -0.11913 -0.10882 -0.08404 -0.08403 -0.08236 -0.06979 -0.06979 -0.06740 -0.05939 -0.05937 -0.05447 -0.04990 -0.04645 -0.04644 -0.03957 -0.03226 -0.03207 -0.03206 -0.02534 -0.02243 -0.02242 -0.00275 -0.00272 0.00203 0.00545 0.00546 0.00856 0.01248 0.01248 0.02378 0.03398 0.03526 0.03527 0.05376 0.05380 0.06471 0.06472 0.07002 0.07573 0.07890 0.07934 0.07938 0.08769 0.08778 0.08780 0.09156 0.09162 0.09971 0.09974 0.10322 0.10421 0.11007 0.11242 0.11247 0.11529 0.11531 0.11901 0.12246 0.12675 0.12680 0.13559 0.13564 0.13648 0.14180 0.14299 0.14306 0.14310 0.15049 0.15335 0.15337 0.15665 0.15670 0.16384 0.16388 0.16916 0.17421 0.17427 0.18096 0.18156 0.18163 0.18265 0.19372 0.19383 0.19435 0.19888 0.19892 0.20032 0.21368 0.21571 0.21579 0.22428 0.22431 0.22859 0.23747 0.24043 0.24057 0.25501 0.25574 0.25586 0.26648 0.26656 0.26901 0.27672 0.27675 0.28103 0.28380 0.31050 0.31065 0.32591 0.32955 0.32961 0.33015 0.34600 0.34616 0.36366 0.36371 0.36723 0.37605 0.37618 0.38744 0.38755 0.39567 0.40924 0.41990 0.42001 0.42720 0.44152 0.44155 0.45892 0.45942 0.45949 0.47781 0.48022 0.48026 0.48914 0.49447 0.49590 0.49595 0.51299 0.51306 0.52082 0.52089 0.52766 0.53855 0.53862 0.56137 0.56180 0.56187 0.57171 0.57942 0.58184 0.58191 0.58198 0.58881 0.58884 0.59646 0.60135 0.60140 0.61015 0.62052 0.62100 0.62107 0.64204 0.64205 0.64369 0.64801 0.64816 0.65357 0.65361 0.65803 0.66749 0.68490 0.68494 0.69119 0.69121 0.69219 0.70590 0.70964 0.70975 0.72903 0.73085 0.73095 0.74158 0.74176 0.74444 0.75750 0.75903 0.75916 0.76336 0.78210 0.78221 0.78635 0.79248 0.79349 0.79354 0.81519 0.81527 0.81644 0.82522 0.82534 0.82765 0.83325 0.83332 0.84192 0.85173 0.85179 0.85187 0.85943 0.86434 0.86446 0.86694 0.86976 0.86987 0.88062 0.88067 0.88113 0.88798 0.89019 0.89031 0.89215 0.90367 0.90377 0.92098 0.92109 0.92905 0.92911 0.93092 0.93505 0.94704 0.94711 0.95506 0.95947 0.95951 0.95990 0.96480 0.96491 0.96960 0.96968 0.98268 0.99820 0.99827 1.00258 1.01086 1.01106 1.01204 1.01736 1.02230 1.02568 1.02588 1.04328 1.04332 1.04635 1.05518 1.05525 1.08046 1.08062 1.08081 1.09231 1.10166 1.10171 1.10668 1.10678 1.11117 1.11765 1.12767 1.12775 1.13384 1.13585 1.13593 1.14886 1.14891 1.17110 1.17489 1.17495 1.19444 1.19450 1.20089 1.24061 1.24066 1.24075 1.25901 1.26706 1.26719 1.30250 1.31971 1.31988 1.34237 1.36505 1.36529 1.37946 1.38295 1.38307 1.40835 1.43789 1.43798 1.44298 1.45639 1.45646 1.47982 1.48900 1.48915 1.50453 1.50760 1.50779 1.51718 1.55148 1.55171 1.58823 1.59032 1.59040 1.65035 1.68338 1.68345 1.68511 1.70591 1.70599 1.71495 1.72784 1.72791 1.73366 1.73376 1.73610 1.74786 1.74792 1.74922 1.75258 1.78018 1.78027 1.78687 1.83192 1.83199 1.86813 1.86825 1.86845 1.87352 1.87354 1.87606 1.88919 1.88920 1.89026 1.89937 1.89948 1.89953 1.91258 1.91780 1.91782 1.98178 1.98341 1.98350 1.98696 1.99428 1.99434 1.99762 1.99772 2.00268 2.01028 2.02035 2.02047 2.02050 2.02278 2.02283 2.02578 2.03384 2.03389 2.05180 2.05713 2.05713 2.06140 2.06717 2.06724 2.07588 2.08833 2.08844 2.08886 2.09576 2.09588 2.10610 2.11254 2.11264 2.17262 2.17367 2.17389 2.23798 2.24668 2.24673 2.26758 2.26811 2.26824 2.28575 2.29787 2.29791 2.32160 2.33791 2.33801 2.34788 2.35434 2.35454 2.35795 2.36784 2.36791 2.36834 2.38316 2.38336 2.41438 2.43666 2.44099 2.44104 2.44318 2.44741 2.44748 2.48712 2.49065 2.49078 2.50111 2.50123 2.50540 2.51977 2.51980 2.55132 2.55761 2.55774 2.56443 2.56512 2.56516 2.60017 2.60977 2.60979 2.61094 2.61160 2.61166 2.64633 2.65323 2.65329 2.66403 2.67373 2.67380 2.68429 2.68489 2.68492 2.70322 2.71037 2.71047 2.75807 2.75813 2.76108 2.77988 2.78282 2.78293 2.80630 2.80918 2.80924 2.82960 2.83042 2.83046 2.84084 2.84090 2.84242 2.85485 2.85509 2.85518 2.86614 2.86722 2.86724 2.89676 2.89730 2.89733 3.12519 3.13635 3.13640 3.14724 3.15422 3.15428 3.17929 3.19018 3.19364 3.19366 3.19774 3.19779 3.24552 3.25776 3.25784 3.26889 3.26897 3.27098 3.33814 3.34381 3.34386 3.35367 3.35627 3.35632 3.35710 3.36375 3.36377 3.39339 3.39508 3.39513 3.46370 3.46373 3.46380 3.49464 3.50536 3.50546 6.83304 6.83350 7.17240 7.22738 30.23463 30.23466 30.24481 30.35445 30.38331 30.38340 30.53414 30.64273 30.64277 39.65499 39.72883 39.72891</array>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="64">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="64">Mo Mo S S S S Cl Cl Mo Cl N N H N H N N H N H C C H H H C H H C H H C H C H H H C H H C H H H C H H H C H H H C H H H C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="64">-0.097702 -0.097946 -0.047916 -0.047691 -0.047741 0.293682 -0.280174 -0.279981 -0.098153 -0.280318 -0.617783 -0.621967 0.369064 -0.622007 0.369036 -0.621909 -0.617860 0.372543 -0.617891 0.372509 -0.113395 -0.229717 0.188701 0.160864 0.188233 -0.113997 0.174968 0.209598 -0.113264 0.192626 0.174507 -0.114057 0.209730 -0.231056 0.202920 0.156414 0.198796 -0.114048 0.174962 0.209597 -0.229697 0.188644 0.160908 0.188212 -0.231002 0.202846 0.156461 0.198839 -0.229742 0.188539 0.160946 0.188219 -0.230913 0.202809 0.156464 0.198868 -0.113391 0.174524 0.192726 0.368904 0.372451 0.174920 0.174480 0.192807</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<atom elementType="H" id="a30" x3="-1.73330559" y3="4.09853483" z3="1.29766513"/>
<atom elementType="H" id="a31" x3="-0.67403619" y3="5.49714846" z3="1.052461"/>
<atom elementType="C" id="a32" x3="-1.02279035" y3="4.34165161" z3="-0.73116697"/>
<atom elementType="H" id="a33" x3="-0.12797154" y3="4.69976159" z3="-1.24969049"/>
<atom elementType="C" id="a34" x3="-1.21714626" y3="2.81814007" z3="-2.61062294"/>
<atom elementType="H" id="a35" x3="-0.19379424" y3="2.93140797" z3="-2.97148762"/>
<atom elementType="H" id="a36" x3="-1.85103858" y3="3.59743031" z3="-3.04626079"/>
<atom elementType="H" id="a37" x3="-1.61261454" y3="1.84329827" z3="-2.89450618"/>
<atom elementType="C" id="a38" x3="-3.24913238" y3="-3.05454248" z3="-0.73258891"/>
<atom elementType="H" id="a39" x3="-3.35455303" y3="-4.09558117" z3="-1.05845081"/>
<atom elementType="H" id="a40" x3="-4.00734563" y3="-2.458148" z3="-1.24962129"/>
<atom elementType="C" id="a41" x3="2.95384816" y3="-2.2445725" z3="2.66905236"/>
<atom elementType="H" id="a42" x3="2.95479976" y3="-1.26552963" z3="3.15220948"/>
<atom elementType="H" id="a43" x3="3.83084222" y3="-2.81045673" z3="3.00000324"/>
<atom elementType="H" id="a44" x3="2.04911319" y3="-2.77930289" z3="2.95714358"/>
<atom elementType="C" id="a45" x3="-1.83488287" y3="-2.45919446" z3="-2.61326836"/>
<atom elementType="H" id="a46" x3="-2.44722073" y3="-1.63092586" z3="-2.9728447"/>
<atom elementType="H" id="a47" x3="-2.19074369" y3="-3.39841957" z3="-3.04928419"/>
<atom elementType="H" id="a48" x3="-0.79362782" y3="-2.31112484" z3="-2.89816704"/>
<atom elementType="C" id="a49" x3="0.46389414" y3="3.68090632" z3="2.67165236"/>
<atom elementType="H" id="a50" x3="-0.38565604" y3="3.19371864" z3="3.15421715"/>
<atom elementType="H" id="a51" x3="0.51682695" y3="4.72329781" z3="3.00260067"/>
<atom elementType="H" id="a52" x3="1.37835121" y3="3.16339022" z3="2.96053859"/>
<atom elementType="C" id="a53" x3="3.04871905" y3="-0.35519178" z3="-2.61167823"/>
<atom elementType="H" id="a54" x3="2.63837413" y3="-1.29922661" z3="-2.97321731"/>
<atom elementType="H" id="a55" x3="4.03996286" y3="-0.19212318" z3="-3.04729005"/>
<atom elementType="H" id="a56" x3="2.39918668" y3="0.47255345" z3="-2.89491694"/>
<atom elementType="C" id="a57" x3="4.27436503" y3="-1.4997757" z3="0.76710701"/>
<atom elementType="H" id="a58" x3="5.09594963" y3="-2.16840765" z3="1.05046486"/>
<atom elementType="H" id="a59" x3="4.41619155" y3="-0.55110346" z3="1.29652807"/>
<atom elementType="H" id="a60" x3="-2.1509956" y3="2.62760936" z3="-0.82605934"/>
<atom elementType="H" id="a61" x3="-4.02254015" y3="-1.00107914" z3="0.76951182"/>
<atom elementType="H" id="a62" x3="-1.87209187" y3="4.95323089" z3="-1.05625947"/>
<atom elementType="H" id="a63" x3="-4.42273653" y3="-3.33170615" z3="1.05154617"/>
<atom elementType="H" id="a64" x3="-2.68173404" y3="-3.54980236" z3="1.29577415"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a9" order="S"/>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a6" order="S"/>
<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a17" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a9" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a12" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a3 a9" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a11 a21" order="S"/>
<bond atomRefs2="a11 a22" order="S"/>
<bond atomRefs2="a11 a61" order="S"/>
<bond atomRefs2="a12 a53" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a14 a45" order="S"/>
<bond atomRefs2="a14 a38" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a16 a34" order="S"/>
<bond atomRefs2="a16 a32" order="S"/>
<bond atomRefs2="a16 a60" order="S"/>
<bond atomRefs2="a17 a29" order="S"/>
<bond atomRefs2="a17 a49" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a19 a57" order="S"/>
<bond atomRefs2="a19 a41" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a21 a38" order="S"/>
<bond atomRefs2="a21 a63" order="S"/>
<bond atomRefs2="a21 a64" order="S"/>
<bond atomRefs2="a22 a24" order="S"/>
<bond atomRefs2="a22 a23" order="S"/>
<bond atomRefs2="a22 a25" order="S"/>
<bond atomRefs2="a26 a57" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a28" order="S"/>
<bond atomRefs2="a29 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a32 a62" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a34 a36" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a34 a37" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a40" order="S"/>
<bond atomRefs2="a41 a43" order="S"/>
<bond atomRefs2="a41 a42" order="S"/>
<bond atomRefs2="a41 a44" order="S"/>
<bond atomRefs2="a45 a47" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a45 a48" order="S"/>
<bond atomRefs2="a49 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a52" order="S"/>
<bond atomRefs2="a53 a55" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a53 a56" order="S"/>
<bond atomRefs2="a57 a58" order="S"/>
<bond atomRefs2="a57 a59" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">750.6076000000006</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/3C4H12N2.3ClH.3Mo.4S/c3*1-5-3-4-6-2;;;;;;;;;;/h3*5-6H,3-4H2,1-2H3;3*1H;;;;;;;/q;;;;;;3*+1;;;;/p-3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,45,21,38,11,14;41,53,57,26,19,12;34,49,32,29,16,17;7;8;10;1;2;9;3;4;5;6/E:3*(1,2)(3,4)(5,6);;;;;;;;;;/rA:64MoMoSSSS3ClClMoClN4N4HN4HN4N4HN4HCCHHHCHHCHHCHCHHHCHHCHHHCHHHCHHHCHHHCHHHHHHH/rB:s1;s2;s1s2;s1;s1s2;s2;s1;s1s2s3s5s6;s9;s9;s2;s12;s9;s14;s1;s1;s17;s2;s19;s11;s11;s22;s22;s22;s12;s26;s26;s17;s29;s29;s16s29;s32;s16;s34;s34;s34;s14s21;s38;s38;s19;s41;s41;s41;s14;s45;s45;s45;s17;s49;s49;s49;s12;s53;s53;s53;s19s26;s57;s57;s16;s11;s32;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
</module>
</module>
</module>
