<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-AKEBONO</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">YUMCAO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">16-Apr-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">72</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">72</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">151</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">151</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">756</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=gdiis</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">b3lyp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">def2svp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3bj</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-2.26559" y3="-0.66206" z3="0.06064"/>
<atom elementType="N" id="a2" x3="0.01201" y3="-2.41883" z3="-0.34657"/>
<atom elementType="N" id="a3" x3="1.64543" y3="-0.69664" z3="1.33802"/>
<atom elementType="N" id="a4" x3="-0.64194" y3="1.05716" z3="1.75056"/>
<atom elementType="C" id="a5" x3="-3.22151" y3="0.26228" z3="0.40069"/>
<atom elementType="C" id="a6" x3="-4.47847" y3="-0.10237" z3="-0.21837"/>
<atom elementType="C" id="a7" x3="-4.26341" y3="-1.26071" z3="-0.90756"/>
<atom elementType="C" id="a8" x3="-2.87224" y3="-1.6153" z3="-0.71944"/>
<atom elementType="C" id="a9" x3="-2.25681" y3="-2.75386" z3="-1.22898"/>
<atom elementType="C" id="a10" x3="-0.9272" y3="-3.12543" z3="-1.05535"/>
<atom elementType="C" id="a11" x3="-0.31692" y3="-4.32083" z3="-1.59504"/>
<atom elementType="C" id="a12" x3="0.98596" y3="-4.32626" z3="-1.18736"/>
<atom elementType="C" id="a13" x3="1.18474" y3="-3.13478" z3="-0.38833"/>
<atom elementType="C" id="a14" x3="2.36331" y3="-2.79381" z3="0.27083"/>
<atom elementType="C" id="a15" x3="2.57273" y3="-1.67767" z3="1.07979"/>
<atom elementType="C" id="a16" x3="3.80872" y3="-1.34633" z3="1.75318"/>
<atom elementType="C" id="a17" x3="3.60556" y3="-0.16448" z3="2.41026"/>
<atom elementType="C" id="a18" x3="2.23991" y3="0.23611" z3="2.15444"/>
<atom elementType="C" id="a19" x3="1.61697" y3="1.37183" z3="2.67214"/>
<atom elementType="C" id="a20" x3="0.28449" y3="1.74147" z3="2.50014"/>
<atom elementType="C" id="a21" x3="-0.34948" y3="2.89972" z3="3.0958"/>
<atom elementType="C" id="a22" x3="-1.65736" y3="2.88579" z3="2.70384"/>
<atom elementType="C" id="a23" x3="-1.83617" y3="1.72589" z3="1.85763"/>
<atom elementType="C" id="a24" x3="-3.02399" y3="1.36322" z3="1.22978"/>
<atom elementType="H" id="a25" x3="-5.40156" y3="0.46648" z3="-0.12223"/>
<atom elementType="H" id="a26" x3="-4.97391" y3="-1.84039" z3="-1.49423"/>
<atom elementType="H" id="a27" x3="-2.87711" y3="-3.4194" z3="-1.83114"/>
<atom elementType="H" id="a28" x3="-0.8363" y3="-5.05593" z3="-2.20725"/>
<atom elementType="H" id="a29" x3="1.75452" y3="-5.07026" z3="-1.39024"/>
<atom elementType="H" id="a30" x3="3.20643" y3="-3.4770" z3="0.15272"/>
<atom elementType="H" id="a31" x3="4.71304" y3="-1.95164" z3="1.71989"/>
<atom elementType="H" id="a32" x3="4.3084" y3="0.39302" z3="3.02699"/>
<atom elementType="H" id="a33" x3="2.22867" y3="2.02115" z3="3.30105"/>
<atom elementType="H" id="a34" x3="0.15542" y3="3.61851" z3="3.73898"/>
<atom elementType="H" id="a35" x3="-2.44486" y3="3.59464" z3="2.95317"/>
<atom elementType="H" id="a36" x3="-3.8869" y3="2.00787" z3="1.40296"/>
<atom elementType="Ir" id="a37" x3="-0.30944" y3="-0.66974" z3="0.68429"/>
<atom elementType="C" id="a38" x3="-0.92182" y3="-1.77793" z3="2.30487"/>
<atom elementType="H" id="a39" x3="-1.4063" y3="-2.70087" z3="1.95385"/>
<atom elementType="H" id="a40" x3="-0.04818" y3="-2.03354" z3="2.92243"/>
<atom elementType="H" id="a41" x3="-1.63664" y3="-1.19313" z3="2.90196"/>
<atom elementType="C" id="a42" x3="0.36244" y3="0.74879" z3="-1.43172"/>
<atom elementType="C" id="a43" x3="-0.65309" y3="1.85212" z3="-1.39686"/>
<atom elementType="C" id="a44" x3="-1.83527" y3="1.83712" z3="-2.17299"/>
<atom elementType="C" id="a45" x3="-0.3959" y3="2.98481" z3="-0.60992"/>
<atom elementType="C" id="a46" x3="-2.66803" y3="2.96198" z3="-2.21436"/>
<atom elementType="H" id="a47" x3="-2.08379" y3="0.94501" z3="-2.74721"/>
<atom elementType="C" id="a48" x3="-1.21641" y3="4.10822" z3="-0.66463"/>
<atom elementType="H" id="a49" x3="0.47829" y3="2.99045" z3="0.04172"/>
<atom elementType="C" id="a50" x3="-2.34961" y3="4.10978" z3="-1.48334"/>
<atom elementType="H" id="a51" x3="-3.5690" y3="2.93937" z3="-2.83259"/>
<atom elementType="H" id="a52" x3="-0.96968" y3="4.98417" z3="-0.06055"/>
<atom elementType="H" id="a53" x3="-2.98718" y3="4.99561" z3="-1.53893"/>
<atom elementType="C" id="a54" x3="0.25259" y3="-0.30453" z3="-2.51197"/>
<atom elementType="O" id="a55" x3="-0.68283" y3="-0.87377" z3="-3.02725"/>
<atom elementType="H" id="a56" x3="0.75406" y3="0.42408" z3="-0.44521"/>
<atom elementType="C" id="a57" x3="2.10226" y3="0.8049" z3="-2.12318"/>
<atom elementType="C" id="a58" x3="3.4430" y3="0.4206" z3="-1.45557"/>
<atom elementType="C" id="a59" x3="2.25183" y3="2.14987" z3="-2.82251"/>
<atom elementType="C" id="a60" x3="4.11328" y3="1.55301" z3="-0.68425"/>
<atom elementType="H" id="a61" x3="4.10055" y3="0.14547" z3="-2.30441"/>
<atom elementType="H" id="a62" x3="3.33594" y3="-0.47372" z3="-0.83179"/>
<atom elementType="C" id="a63" x3="2.93378" y3="3.1601" z3="-1.88611"/>
<atom elementType="H" id="a64" x3="2.87834" y3="2.03935" z3="-3.72602"/>
<atom elementType="H" id="a65" x3="1.27215" y3="2.53568" z3="-3.14204"/>
<atom elementType="H" id="a66" x3="5.1334" y3="1.27466" z3="-0.38165"/>
<atom elementType="H" id="a67" x3="3.53512" y3="1.7580" z3="0.2378"/>
<atom elementType="H" id="a68" x3="3.07567" y3="4.12049" z3="-2.40248"/>
<atom elementType="H" id="a69" x3="2.29333" y3="3.34607" z3="-1.00355"/>
<atom elementType="O" id="a70" x3="4.21054" y3="2.72257" z3="-1.46889"/>
<atom elementType="N" id="a71" x3="1.57137" y3="-0.31885" z3="-2.84616"/>
<atom elementType="H" id="a72" x3="2.05469" y3="-0.97033" z3="-3.45817"/>
</atomArray>
<bondArray/>
<formula concise="C34H30IrN5O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">702.6131000000004</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/34C.Ir.5N.2O.30H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;44;45;46;48;50;54;57;58;59;60;63;37;1;2;3;4;71;55;70;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;49;51;52;53;56;61;62;64;65;66;67;68;69;72/rA:72nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2656,-.6621,.0606;.012,-2.4188,-.3466;1.6454,-.6966,1.338;-.6419,1.0572,1.7506;-3.2215,.2623,.4007;-4.4785,-.1024,-.2184;-4.2634,-1.2607,-.9076;-2.8722,-1.6153,-.7194;-2.2568,-2.7539,-1.229;-.9272,-3.1254,-1.0554;-.3169,-4.3208,-1.595;.986,-4.3263,-1.1874;1.1847,-3.1348,-.3883;2.3633,-2.7938,.2708;2.5727,-1.6777,1.0798;3.8087,-1.3463,1.7532;3.6056,-.1645,2.4103;2.2399,.2361,2.1544;1.617,1.3718,2.6721;.2845,1.7415,2.5001;-.3495,2.8997,3.0958;-1.6574,2.8858,2.7038;-1.8362,1.7259,1.8576;-3.024,1.3632,1.2298;-5.4016,.4665,-.1222;-4.9739,-1.8404,-1.4942;-2.8771,-3.4194,-1.8311;-.8363,-5.0559,-2.2073;1.7545,-5.0703,-1.3902;3.2064,-3.477,.1527;4.713,-1.9516,1.7199;4.3084,.393,3.027;2.2287,2.0212,3.3011;.1554,3.6185,3.739;-2.4449,3.5946,2.9532;-3.8869,2.0079,1.403;-.3094,-.6697,.6843;-.9218,-1.7779,2.3049;-1.4063,-2.7009,1.9539;-.0482,-2.0335,2.9224;-1.6366,-1.1931,2.902;.3624,.7488,-1.4317;-.6531,1.8521,-1.3969;-1.8353,1.8371,-2.173;-.3959,2.9848,-.6099;-2.668,2.962,-2.2144;-2.0838,.945,-2.7472;-1.2164,4.1082,-.6646;.4783,2.9905,.0417;-2.3496,4.1098,-1.4833;-3.569,2.9394,-2.8326;-.9697,4.9842,-.0605;-2.9872,4.9956,-1.5389;.2526,-.3045,-2.512;-.6828,-.8738,-3.0272;.7541,.4241,-.4452;2.1023,.8049,-2.1232;3.443,.4206,-1.4556;2.2518,2.1499,-2.8225;4.1133,1.553,-.6843;4.1006,.1455,-2.3044;3.3359,-.4737,-.8318;2.9338,3.1601,-1.8861;2.8783,2.0394,-3.726;1.2721,2.5357,-3.142;5.1334,1.2747,-.3816;3.5351,1.758,.2378;3.0757,4.1205,-2.4025;2.2933,3.3461,-1.0035;4.2105,2.7226,-1.4689;1.5714,-.3189,-2.8462;2.0547,-.9703,-3.4582;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=6_product.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=64GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=gdiis freq b3lyp def2svp em=gd3bj</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</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//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</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//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="81">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 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="81">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 42 43 43 44 44 45 45 46 46 48 48 50 54 54 57 57 57 58 58 58 59 59 59 60 60 60 63 63 63 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="81">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 56 39 40 41 43 54 56 44 45 46 47 48 49 50 51 50 52 53 55 71 58 59 71 60 61 62 63 64 65 66 67 70 68 69 70 72</array>
<array dataType="xsd:double" dictRef="cc:distance" size="81">1.3725 1.373 2.0532 1.3725 1.3746 2.0556 1.3744 1.3748 2.0615 1.3742 1.3729 2.0566 1.4478 1.3923 1.3649 1.0885 1.4479 1.0886 1.3909 1.3914 1.091 1.4466 1.3652 1.0885 1.4483 1.0887 1.3928 1.3943 1.0916 1.446 1.3674 1.0887 1.446 1.0886 1.395 1.3935 1.0915 1.4485 1.3654 1.0887 1.4469 1.0885 1.3916 1.091 2.0565 1.8982 1.0999 1.1 1.0998 1.4999 1.5128 1.11 1.4143 1.403 1.4002 1.0897 1.3922 1.0904 1.3976 1.0929 1.398 1.0923 1.0928 1.2102 1.3605 1.5463 1.5233 1.4378 1.5253 1.1084 1.0956 1.537 1.105 1.1003 1.0999 1.1075 1.4117 1.0996 1.1062 1.4127 1.0162</array>
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<array dataType="xsd:integer" dictRef="g:atom4" size="242">6 24 6 24 7 9 7 9 2 4 38 56 2 4 38 56 9 11 9 11 12 14 12 14 1 3 38 56 1 3 38 56 14 16 14 16 17 19 17 19 2 4 38 56 2 4 38 56 19 21 19 21 22 24 22 24 1 3 38 56 1 3 38 56 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 39 40 41 42 42 42 42 42 44 45 44 45 55 71 55 71 37 37 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 57 72 57 72 60 61 62 60 61 62 63 64 65 63 64 65 54 72 54 72 66 67 70 66 67 70 66 67 70 68 69 70 68 69 70 68 69 70 63 63 63 60 60 60</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">802</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">756</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1300</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">802</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">5762.6128967689</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">72</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>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 64 out of a maximum of 432</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="210">0.00000 0.00000 0.00128 0.00265 0.00418 0.00540 0.00565 0.00828 0.00890 0.00980 0.01071 0.01140 0.01305 0.01421 0.01501 0.01549 0.01605 0.01614 0.01743 0.01784 0.01831 0.01841 0.01846 0.01955 0.01990 0.01999 0.02013 0.02018 0.02040 0.02047 0.02081 0.02103 0.02110 0.02115 0.02122 0.02134 0.02141 0.02152 0.02164 0.02175 0.02178 0.02186 0.02194 0.02200 0.02227 0.02301 0.02322 0.02461 0.02656 0.02857 0.02948 0.03062 0.03146 0.03368 0.03546 0.03829 0.04071 0.04211 0.04232 0.04664 0.04864 0.05284 0.05604 0.05786 0.05962 0.06300 0.06631 0.06736 0.08377 0.08762 0.09131 0.09302 0.09469 0.10789 0.11152 0.11768 0.12042 0.13432 0.13525 0.13771 0.15286 0.15432 0.15886 0.15965 0.15982 0.15992 0.15993 0.15995 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16002 0.16006 0.16012 0.16053 0.16123 0.16268 0.16509 0.17606 0.18260 0.18565 0.19144 0.19932 0.20126 0.20288 0.21562 0.21814 0.22022 0.22074 0.22759 0.22800 0.22816 0.22862 0.23539 0.23710 0.23762 0.23818 0.23832 0.23894 0.24799 0.24846 0.24872 0.25000 0.26151 0.27595 0.28282 0.28400 0.29427 0.29814 0.30144 0.31986 0.32756 0.33146 0.33167 0.33362 0.33682 0.33692 0.33697 0.33714 0.33741 0.33857 0.34352 0.34481 0.34489 0.34628 0.34641 0.34695 0.34702 0.34719 0.34884 0.34926 0.34960 0.34964 0.34971 0.34975 0.34978 0.34984 0.34987 0.34992 0.35168 0.35306 0.35339 0.35495 0.35592 0.36688 0.37027 0.37322 0.37492 0.39338 0.39633 0.40230 0.40490 0.40627 0.41230 0.41548 0.41995 0.42958 0.42980 0.44000 0.44078 0.44538 0.44863 0.44925 0.45319 0.45524 0.45772 0.46268 0.46335 0.46502 0.46718 0.47071 0.47695 0.47990 0.48400 0.48775 0.49325 0.50850 0.51221 0.51257 0.51727 0.57977 0.68203 0.81569 1.00619 3.96426</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">0.00017148 0.00000005</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000043</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="474">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 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242</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>
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<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">-5.397942e-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="81">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 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81</array>
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<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">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 38 37 37 37 39 39 40 43 43 54 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 42 42 55 37 58 58 59 57 57 57 60 60 61 57 57 57 63 63 64 58 58 58 66 66 67 59 59 59 68 68 69 60 54 54 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 56 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63 63 63 63 70 71 71 71</array>
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<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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="3">A148 A149 A150</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="3">1 2 1</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="3">37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="3">3 4 3</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="3">2 1 2</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.9295</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.9384</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.7566</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="241">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="241">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.019579146</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002928352</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1841.34909856</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT290996.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-16T16:33:59.000</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="72">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="72">-0.302710 -0.305752 -0.306271 -0.300847 0.173475 -0.001816 -0.000049 0.177746 -0.027371 0.177921 0.004211 -0.009546 0.173587 -0.061999 0.139823 -0.005455 0.000100 0.147952 -0.059530 0.154230 -0.006438 0.007755 0.172046 -0.046934 -0.028457 -0.026239 -0.035121 -0.025661 -0.029486 -0.036584 -0.027036 -0.025203 -0.034753 -0.028163 -0.028093 -0.035729 0.174684 -0.019347 0.053903 0.051084 0.050819 -0.156589 0.061536 0.032337 -0.009760 0.013295 0.001738 0.011668 0.004460 0.021966 -0.019824 -0.023851 -0.021394 0.229748 -0.224463 0.159126 -0.180462 0.065203 0.142272 0.246427 -0.003630 0.016626 0.231420 -0.005647 0.013832 0.002467 -0.006329 0.005414 -0.030860 -0.389359 -0.141182 0.109067</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="72">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="72">-0.316247 -0.311658 -0.310243 -0.307730 0.169673 -0.001321 0.000679 0.176506 -0.026832 0.171177 0.004628 -0.007527 0.168358 -0.064771 0.145098 -0.006132 -0.002665 0.151063 -0.065262 0.156742 -0.008932 0.002418 0.166021 -0.049412 -0.028596 -0.026220 -0.034468 -0.025611 -0.028781 -0.035391 -0.027245 -0.026005 -0.034165 -0.027466 -0.028327 -0.035751 0.303320 -0.028922 0.058890 0.061171 0.059622 -0.030198 0.037938 0.011232 -0.002965 0.020479 -0.005408 0.012189 -0.005742 0.020184 -0.021011 -0.022489 -0.022119 0.173593 -0.219006 0.075473 -0.204324 0.117859 0.138554 0.231277 -0.011779 0.011467 0.232000 -0.007515 -0.000094 0.007164 -0.006767 0.002426 -0.015605 -0.392896 -0.161096 0.107494</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9367 0.7408 -0.4134</array>
<scalar dataType="xsd:double" dictRef="x:dipole">1.2637</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-254.4112 -244.6960 -251.7165</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.1733 -10.0285 -2.7013</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1366 5.5786 -1.4420 12.1733 -10.0285 -2.7013</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">131.5087 -71.5035 57.9191 69.7514 -35.9588 2.3332 12.2430 32.7060 10.8894 10.4825</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7997.4806 -7546.4004 -5611.2715 77.9899 -86.8661 253.8509 81.2314 -7.6337 -116.3160 -2608.9644 -2147.5575 -2090.1503 -36.8603 -60.4386 -86.8266</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a55" x3="0.340215" y3="-0.688639" z3="-3.275826">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="-0.492707" y3="0.601074" z3="-0.662311">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a58" x3="-0.978716" y3="3.043873" z3="-1.363702">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="C" id="a60" x3="-1.950037" y3="3.436876" z3="-0.254921">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a61" x3="-0.876477" y3="3.899094" z3="-2.054142">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a62" x3="0.018438" y3="2.82598" z3="-0.955617">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="C" id="a63" x3="-3.815519" y3="2.618692" z3="-1.420988">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a64" x3="-2.949595" y3="2.838315" z3="-3.383619">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a65" x3="-3.396762" y3="1.164243" z3="-2.982021">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a66" x3="-1.598551" y3="4.33512" z3="0.272006">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a67" x3="-2.01615" y3="2.623485" z3="0.495811">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a68" x3="-4.794326" y3="2.950862" z3="-1.797762">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a69" x3="-3.99842" y3="1.81223" z3="-0.688201">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a70" x3="-3.227454" y3="3.734091" z3="-0.782252">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a71" x3="-0.629645" y3="1.456877" z3="-3.271832">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a72" x3="-0.330228" y3="1.961196" z3="-4.101684">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C34H30IrN5O2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">702.6131000000004</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/34C.Ir.5N.2O.30H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;44;45;46;48;50;54;57;58;59;60;63;37;1;2;3;4;71;55;70;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;49;51;52;53;56;61;62;64;65;66;67;68;69;72/rA:72nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8622,-2.2182,-.0036;2.4667,.0891,-.6994;1.0921,1.656,1.3186;-.4891,-.6704,2.0392;-.0036,-3.1853,.4527;.1863,-4.3971,-.3155;1.1785,-4.1477,-1.2182;1.6048,-2.7797,-1.0156;2.604,-2.1348,-1.735;2.9992,-.8089,-1.5932;4.0111,-.149,-2.3884;4.0799,1.1448,-1.9593;3.1112,1.2905,-.8939;2.8661,2.4616,-.1828;1.9319,2.6344,.8365;1.6685,3.8737,1.5329;.6724,3.6243,2.4351;.3181,2.2286,2.3023;-.6588,1.5689,3.0453;-1.0292,.232,2.9281;-2.054,-.4256,3.7102;-2.1132,-1.7218,3.2838;-1.1318,-1.8697,2.2324;-.9104,-3.0292,1.4954;-.381,-5.3147,-.1696;1.5944,-4.8179,-1.9684;3.106,-2.7167,-2.5093;4.5827,-.6294,-3.1805;4.7231,1.9444,-2.323;3.4593,3.3358,-.4574;2.1881,4.8117,1.3443;.2099,4.3153,3.1378;-1.1892,2.1614,3.793;-2.6448,.0582,4.4863;-2.7669,-2.5187,3.6338;-1.5239,-3.8956,1.7468;1.0169,-.3009,.6951;2.4128,-.8645,2.0874;3.3406,-1.1385,1.5649;2.5986,-.0255,2.7732;2.0252,-1.7291,2.6452;-1.1558,.4251,-1.5329;-2.2022,-.5918,-1.1798;-2.4118,-1.7249,-1.9794;-2.9605,-.4465,-.0077;-3.3748,-2.6745,-1.6264;-1.7909,-1.8805,-2.8622;-3.9279,-1.3879,.34;-2.7725,.3984,.6561;-4.1413,-2.506,-.4717;-3.5186,-3.5554,-2.2568;-4.4996,-1.2564,1.2608;-4.8937,-3.2494,-.1968;-.3172,.2115,-2.814;.3402,-.6886,-3.2758;-.4927,.6011,-.6623;-1.5055,1.8461,-2.1548;-.9787,3.0439,-1.3637;-2.9574,2.088,-2.574;-1.95,3.4369,-.2549;-.8765,3.8991,-2.0541;.0184,2.826,-.9556;-3.8155,2.6187,-1.421;-2.9496,2.8383,-3.3836;-3.3968,1.1642,-2.982;-1.5986,4.3351,.272;-2.0162,2.6235,.4958;-4.7943,2.9509,-1.7978;-3.9984,1.8122,-.6882;-3.2275,3.7341,-.7823;-.6296,1.4569,-3.2718;-.3302,1.9612,-4.1017;</scalar>
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</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">Title Card Required</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="81">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 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="81">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 42 43 43 44 44 45 45 46 46 48 48 50 54 54 57 57 57 58 58 58 59 59 59 60 60 60 63 63 63 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="81">5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 56 39 40 41 43 54 56 44 45 46 47 48 49 50 51 50 52 53 55 71 58 59 71 60 61 62 63 64 65 66 67 70 68 69 70 72</array>
<array dataType="xsd:double" dictRef="cc:distance" size="81">1.3759 1.3751 2.0465 1.3744 1.3772 2.049 1.3766 1.3765 2.0552 1.377 1.3743 2.0521 1.4473 1.3907 1.3644 1.0885 1.4471 1.0886 1.3899 1.3908 1.0909 1.4463 1.3649 1.0885 1.4473 1.0887 1.3918 1.3934 1.0916 1.4458 1.3669 1.0887 1.446 1.0887 1.3934 1.3922 1.0915 1.4472 1.3658 1.0887 1.4459 1.0886 1.3917 1.091 2.0506 2.2215 1.0995 1.0994 1.0995 1.5012 1.546 1.1084 1.4026 1.4035 1.3978 1.0904 1.3939 1.0908 1.3962 1.0927 1.3981 1.0918 1.0928 1.2066 1.3631 1.529 1.5305 1.4718 1.5256 1.1039 1.0992 1.5322 1.1038 1.1013 1.0991 1.1089 1.4136 1.1002 1.1049 1.4135 1.0162</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 38 37 37 37 39 39 40 43 43 54 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 42 42 55 37 58 58 59 57 57 57 60 60 61 57 57 57 63 63 64 58 58 58 66 66 67 59 59 59 68 68 69 60 54 54 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 56 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63 63 63 63 70 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="147">8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 56 3 38 56 4 38 56 38 56 56 39 40 41 40 41 41 54 56 56 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 55 71 71 42 59 71 71 60 61 62 61 62 62 63 64 65 64 65 65 66 67 70 67 70 70 68 69 70 69 70 70 63 57 72 72</array>
<array dataType="xsd:double" dictRef="cc:angle" size="147">107.2686 126.3601 126.3713 107.2635 126.3293 126.3906 107.315 126.3593 126.3243 107.3189 126.3485 126.3263 109.2675 125.4558 125.2743 107.0659 124.4874 128.4465 107.1232 128.4059 124.4695 109.2668 125.4291 125.3037 126.4304 116.7908 116.7473 125.3846 109.305 125.2914 107.1533 124.4805 128.3636 107.0447 128.3848 124.5703 109.2315 125.4122 125.3557 126.592 116.7204 116.6851 125.2456 109.2344 125.5053 107.111 124.6156 128.2734 107.1051 128.2962 124.5985 109.2303 125.3318 125.4364 126.6048 116.6747 116.7203 125.3991 109.2008 125.3963 107.0481 124.5791 128.3728 107.1404 128.3466 124.5096 109.2909 125.3284 125.3344 126.4659 116.7671 116.7536 89.9674 89.971 91.4775 96.9161 89.9621 91.8749 89.2942 89.9759 91.7665 79.8399 90.3089 88.5461 171.527 108.6787 109.1994 108.6957 110.1212 110.0378 110.0726 118.6498 109.8672 110.3802 121.1518 120.1914 118.6179 120.5206 119.4555 119.9853 120.89 119.6866 119.4003 120.3393 119.5158 120.1429 120.0815 119.5033 120.4004 119.5298 120.2602 120.2052 135.7091 91.5933 132.6805 145.2831 110.1663 113.257 113.4815 111.0092 108.3702 110.4454 108.2991 111.0274 107.5629 112.3291 107.5519 110.327 108.6923 110.2373 107.5358 110.8157 109.9415 111.0022 107.0959 107.2175 110.6657 110.1892 109.8168 112.3584 107.4715 106.6576 110.1904 112.2485 97.0718 131.3115 131.5928</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="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="4">A148 A149 A150 A151</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="4">1 2 1 2</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="4">37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="4">3 4 3 4</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="4">2 1 2 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.9295</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.9384</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">176.7566</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">182.183</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="242">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="242">8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 56 56 56 1 2 3 4 38 54 54 56 56 43 43 56 56 43 54 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 42 42 55 55 59 59 59 71 71 71 58 58 58 71 71 71 58 58 59 59 57 57 57 61 61 61 62 62 62 57 57 57 64 64 64 65 65 65 58 66 67 59 68 69</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="242">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 54 54 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 60 60 60 63 63 63</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="242">5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 56 56 56 56 56 43 43 43 43 54 54 54 54 56 56 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 71 71 71 71 58 58 58 58 58 58 59 59 59 59 59 59 71 71 71 71 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 63 63 63 70 70 70 70 70 70</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="242">6 24 6 24 7 9 7 9 2 4 38 56 2 4 38 56 9 11 9 11 12 14 12 14 1 3 38 56 1 3 38 56 14 16 14 16 17 19 17 19 2 4 38 56 2 4 38 56 19 21 19 21 22 24 22 24 1 3 38 56 1 3 38 56 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 39 40 41 42 42 42 42 42 44 45 44 45 55 71 55 71 37 37 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 57 72 57 72 60 61 62 60 61 62 63 64 65 63 64 65 54 72 54 72 66 67 70 66 67 70 66 67 70 68 69 70 68 69 70 68 69 70 63 63 63 60 60 60</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="242">-0.9196 178.5432 179.124 -1.4132 0.8203 -179.4099 -179.2233 0.5465 -178.5001 -0.683 89.6252 -89.215 1.5516 179.3687 -90.323 90.8368 -178.8896 -0.4094 2.5226 -178.9972 0.4662 -179.8037 179.0529 -1.2171 -2.9845 -179.7411 88.4927 -99.9015 178.6909 1.9342 -89.8319 81.7738 -179.253 -0.5904 1.1604 179.823 0.6763 -179.7519 -179.7369 -0.1651 -1.9096 -179.7267 89.965 -91.1994 178.5803 0.7632 -89.5451 89.2905 -179.4136 -0.0877 1.4542 -179.2199 -0.1065 177.5206 179.026 -3.3469 -178.1212 -1.3649 90.4015 -81.2021 2.9071 179.6634 -88.5703 99.8262 0.674 -179.1694 -178.7899 1.3667 1.9753 -179.4036 -178.6459 -0.0249 -0.1589 -179.7536 179.6762 0.0816 -0.4052 179.8247 179.2095 -0.5606 -2.2172 179.9013 177.5166 -0.365 0.5645 -177.678 178.4468 0.2043 0.1946 -179.2605 178.6765 -0.7786 0.0913 -179.7661 179.5184 -0.3389 -0.3485 179.9213 179.5157 -0.2145 -0.3958 -179.8029 179.2917 -0.1154 0.4234 -178.0254 179.8307 1.3819 0.2763 -179.6612 178.9346 -1.003 0.1377 179.9638 -179.9278 -0.1017 -0.5091 179.9196 179.6567 0.0854 -0.2407 179.9455 179.2631 -0.5507 -0.4527 -179.6717 179.3611 0.1422 0.2574 -179.8204 179.5832 -0.4945 -0.3113 -179.6569 179.7704 0.4247 0.2694 -177.3576 179.6466 2.0196 0.5884 -178.0329 177.8428 -0.7785 68.9462 -170.9052 -50.8054 -21.0696 99.0791 -140.8212 -111.0894 9.0592 129.159 158.9251 -80.9263 39.1735 -118.8919 1.2568 121.3565 -7.0316 82.8499 172.9379 -96.826 -179.1384 0.802 178.5004 -127.468 50.2304 -51.8272 126.7371 76.2034 -105.2323 65.2301 -67.4637 178.9533 1.2129 1.2195 -176.5209 -179.4502 -1.2111 -1.694 176.5451 0.0034 -179.4848 177.7319 -1.7563 0.9402 179.5451 -177.3039 1.301 -0.7806 -179.9841 178.7044 -0.4991 0.3129 179.5168 -178.2794 0.9246 -1.5934 176.7496 177.0428 -4.6141 49.4862 -69.3254 173.0853 177.792 58.9804 -58.6089 -46.4042 73.153 -169.8354 -174.5869 -55.0297 61.9819 117.0236 -61.3122 -116.4049 65.2593 -176.5334 65.2704 -57.5106 -57.679 -175.8752 61.3438 60.2012 -57.995 179.224 169.7902 -72.0114 51.0072 50.9002 169.0987 -67.8828 -66.7284 51.4701 174.4886 62.2343 -176.6026 -60.1272 -58.8936 -179.7303 63.9148</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="242">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="210">-0.00002 0.00013 0.00171 0.00232 0.00352 0.00366 0.00512 0.00687 0.00715 0.00787 0.00843 0.00869 0.00918 0.00978 0.01008 0.01057 0.01144 0.01241 0.01378 0.01424 0.01432 0.01441 0.01498 0.01521 0.01585 0.01589 0.01631 0.01774 0.01816 0.01838 0.01872 0.01921 0.01987 0.02007 0.02017 0.02057 0.02094 0.02149 0.02171 0.02374 0.02436 0.02559 0.02638 0.02697 0.02797 0.02830 0.02911 0.02924 0.02975 0.02990 0.03025 0.03098 0.03131 0.03136 0.03299 0.03566 0.04161 0.04223 0.04283 0.04297 0.04324 0.04372 0.04406 0.04637 0.04688 0.05006 0.05516 0.06190 0.06595 0.06830 0.07067 0.07388 0.08260 0.08560 0.08769 0.09318 0.09350 0.09352 0.09367 0.09442 0.09765 0.10153 0.10187 0.10188 0.10227 0.10254 0.10443 0.10720 0.10725 0.10744 0.10784 0.11413 0.11519 0.11680 0.11701 0.11856 0.11869 0.11948 0.12010 0.12094 0.12133 0.12672 0.13398 0.14197 0.14266 0.14331 0.14344 0.16607 0.16631 0.16684 0.16787 0.17115 0.17857 0.18317 0.18575 0.19222 0.19392 0.19458 0.19776 0.19826 0.20524 0.20672 0.20903 0.21288 0.21292 0.21579 0.21624 0.21914 0.22018 0.22092 0.24685 0.25182 0.26068 0.26532 0.27044 0.27193 0.27298 0.28273 0.28665 0.29136 0.29884 0.30603 0.30743 0.31296 0.31924 0.32124 0.32127 0.32840 0.32983 0.33294 0.33416 0.33582 0.33798 0.33923 0.34008 0.34014 0.34322 0.34441 0.34822 0.34842 0.35422 0.35504 0.35714 0.35813 0.35819 0.35894 0.35938 0.36065 0.36137 0.36187 0.36240 0.36384 0.36423 0.36729 0.36882 0.36897 0.36931 0.36962 0.36981 0.37079 0.37086 0.37320 0.37836 0.40438 0.40464 0.40862 0.41984 0.42096 0.43473 0.43482 0.43599 0.43649 0.44656 0.44865 0.45747 0.46515 0.47047 0.47194 0.47541 0.47708 0.47910 0.52086 0.53857 0.54150 0.54270 0.54401 0.56856 0.69428 0.88610 3.37603</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between NR and scaled steps= 2.42 degrees.</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 69.94 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.01308468 0.00053416 0.00000061</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00051667 0.00000765 0.00000764</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="474">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 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000042 0.000004 0.156172 0.013083</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.007079e-05</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">802</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">756</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">756</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1300</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">802</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">151</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">151</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">5698.0424002234</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">72</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">72</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">72</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>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1018433 0.0980435 0.0862784</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1841.34909856</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  77.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   219 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  0 Test12= 9.14D-14 1.00D-09 XBig12= 1.52D+03 2.18D+01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  1 Test12= 9.14D-14 1.00D-09 XBig12= 5.00D+02 3.37D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  2 Test12= 9.14D-14 1.00D-09 XBig12= 5.37D+00 2.68D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  3 Test12= 9.14D-14 1.00D-09 XBig12= 2.53D-02 1.15D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  4 Test12= 9.14D-14 1.00D-09 XBig12= 5.35D-05 8.24D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  5 Test12= 9.14D-14 1.00D-09 XBig12= 6.99D-08 2.28D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">59 vectors produced by pass  6 Test12= 9.14D-14 1.00D-09 XBig12= 6.72D-11 5.25D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 9.14D-14 1.00D-09 XBig12= 6.09D-14 1.34D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1343 with   219 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      458.85 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT93801.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-16T17:23:21.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="151">-19.12839 -19.10314 -14.35022 -14.34748 -14.34610 -14.34487 -14.34446 -10.28318 -10.24231 -10.22952 -10.22934 -10.22247 -10.22214 -10.22205 -10.22074 -10.21940 -10.21862 -10.21704 -10.21678 -10.20769 -10.20043 -10.19983 -10.19783 -10.19680 -10.19465 -10.19210 -10.19155 -10.19075 -10.19007 -10.18953 -10.18923 -10.18856 -10.18802 -10.18771 -10.18728 -10.18702 -10.18661 -10.18607 -10.18544 -10.18485 -10.17465 -3.69147 -2.02901 -2.02889 -2.02449 -1.02800 -1.02425 -0.96344 -0.95263 -0.95208 -0.95027 -0.94490 -0.84919 -0.81098 -0.78744 -0.78439 -0.78374 -0.76935 -0.76562 -0.76152 -0.76032 -0.75930 -0.75783 -0.73596 -0.73545 -0.71111 -0.70557 -0.65529 -0.65085 -0.65072 -0.64135 -0.63010 -0.61303 -0.60001 -0.59399 -0.57670 -0.57488 -0.57254 -0.57221 -0.56316 -0.55205 -0.54895 -0.54858 -0.52871 -0.52288 -0.52271 -0.51384 -0.51217 -0.49765 -0.49760 -0.47955 -0.47856 -0.47210 -0.45951 -0.45082 -0.44423 -0.44386 -0.44300 -0.43827 -0.43546 -0.43237 -0.42906 -0.42746 -0.42633 -0.42552 -0.42123 -0.41795 -0.41759 -0.41126 -0.40995 -0.40269 -0.39803 -0.39720 -0.39693 -0.39523 -0.38808 -0.38605 -0.38388 -0.38262 -0.38083 -0.37837 -0.37767 -0.36949 -0.36881 -0.36796 -0.36055 -0.35459 -0.34506 -0.33983 -0.33499 -0.32612 -0.32471 -0.32432 -0.31307 -0.30437 -0.28741 -0.28576 -0.28170 -0.28125 -0.26593 -0.25920 -0.25872 -0.25667 -0.25379 -0.25031 -0.24354 -0.23934 -0.20350 -0.20303 -0.20233 -0.20022</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="605">-0.08267 -0.08233 -0.02914 -0.02734 -0.01111 -0.00752 0.02898 0.03433 0.04482 0.05340 0.05665 0.06018 0.06135 0.06648 0.06847 0.07171 0.07497 0.07796 0.08545 0.09050 0.09306 0.09545 0.09857 0.10354 0.10586 0.10775 0.11180 0.11667 0.11897 0.12033 0.12476 0.12518 0.12769 0.12922 0.12940 0.13361 0.13635 0.14117 0.14432 0.14637 0.14929 0.15125 0.15235 0.15797 0.16004 0.16169 0.16921 0.17623 0.18051 0.19018 0.19806 0.20281 0.21187 0.21709 0.22305 0.22417 0.22897 0.22993 0.23706 0.23933 0.24093 0.24314 0.24704 0.25120 0.25430 0.26059 0.26267 0.27836 0.28266 0.28927 0.29706 0.30177 0.30334 0.30534 0.30904 0.31975 0.32405 0.32905 0.33597 0.34000 0.34265 0.34527 0.35184 0.35596 0.36193 0.36874 0.37775 0.38015 0.38884 0.39050 0.39561 0.40193 0.40554 0.40860 0.41443 0.41904 0.42021 0.42235 0.42392 0.42507 0.42881 0.43295 0.43614 0.43675 0.44200 0.44585 0.44841 0.45012 0.45421 0.45683 0.46306 0.46509 0.46674 0.47043 0.47228 0.47504 0.47968 0.48328 0.48589 0.49119 0.49162 0.49451 0.49702 0.50144 0.50386 0.50954 0.51347 0.51614 0.51652 0.52183 0.52599 0.52638 0.53554 0.54314 0.55126 0.55882 0.56412 0.56598 0.57024 0.57427 0.58001 0.58649 0.59100 0.59891 0.60242 0.60613 0.60770 0.61077 0.61611 0.61787 0.62601 0.63060 0.63183 0.63339 0.63645 0.64042 0.64281 0.64598 0.64748 0.64842 0.65102 0.65268 0.65660 0.65830 0.65981 0.66544 0.66803 0.67008 0.67514 0.67757 0.67885 0.68167 0.68397 0.68645 0.68693 0.69156 0.69568 0.69747 0.69968 0.70508 0.70758 0.71126 0.71455 0.71673 0.71766 0.71929 0.72191 0.72407 0.72549 0.72753 0.73336 0.73555 0.73838 0.74014 0.74159 0.74533 0.74982 0.75067 0.75351 0.75537 0.76062 0.76472 0.76607 0.77261 0.77466 0.77877 0.78070 0.79071 0.79637 0.80143 0.81145 0.81679 0.81802 0.82968 0.83218 0.84346 0.84563 0.85984 0.86131 0.87373 0.87467 0.87807 0.88861 0.89606 0.89862 0.91094 0.91525 0.91856 0.92500 0.93597 0.93909 0.94285 0.95522 0.96105 0.96527 0.96874 0.97996 0.98985 0.99351 1.00489 1.01902 1.02101 1.03381 1.03741 1.04270 1.05355 1.05883 1.06512 1.07814 1.08494 1.08806 1.10240 1.10898 1.11327 1.11963 1.12845 1.13048 1.14172 1.14453 1.15187 1.15964 1.16614 1.16921 1.17228 1.18254 1.18511 1.18795 1.19392 1.19670 1.20142 1.20537 1.20997 1.21669 1.22181 1.22405 1.22886 1.22945 1.23381 1.24254 1.24504 1.25468 1.25597 1.26566 1.26689 1.27133 1.27282 1.27897 1.28425 1.28666 1.29134 1.29638 1.30216 1.30732 1.31018 1.31212 1.31356 1.32002 1.32372 1.32877 1.33001 1.33483 1.34023 1.35187 1.35742 1.36073 1.36995 1.37566 1.38350 1.38526 1.38755 1.39384 1.39442 1.40369 1.41508 1.42214 1.43286 1.43694 1.44847 1.46163 1.47296 1.48905 1.49702 1.50874 1.51881 1.52926 1.53390 1.53756 1.54459 1.54933 1.55229 1.57459 1.59142 1.61541 1.62080 1.62161 1.63235 1.63353 1.64168 1.64241 1.64774 1.64956 1.65140 1.66142 1.66627 1.66898 1.67181 1.67889 1.67979 1.68650 1.68946 1.69476 1.70336 1.70844 1.71453 1.72016 1.72296 1.72534 1.73603 1.74041 1.75096 1.75272 1.75913 1.76479 1.76764 1.77267 1.77644 1.78005 1.78168 1.78545 1.79028 1.79097 1.79574 1.79672 1.79926 1.80308 1.80758 1.80973 1.81424 1.81581 1.82037 1.82857 1.82884 1.83387 1.83424 1.83979 1.84186 1.85105 1.85401 1.86140 1.86944 1.87462 1.87810 1.89216 1.90345 1.90593 1.90685 1.91232 1.91670 1.92078 1.92325 1.92425 1.92661 1.92974 1.93464 1.93737 1.94036 1.94795 1.95042 1.95369 1.95919 1.96362 1.96677 1.97009 1.97457 1.98041 1.99070 1.99665 2.00361 2.00581 2.00967 2.01678 2.02070 2.02677 2.03311 2.03570 2.03914 2.04362 2.04949 2.05274 2.05477 2.05860 2.06144 2.06335 2.07256 2.07442 2.08596 2.09587 2.10086 2.11101 2.11311 2.12405 2.12978 2.13361 2.13508 2.13897 2.14123 2.14332 2.15116 2.16277 2.16412 2.17512 2.17845 2.17931 2.18493 2.18942 2.19400 2.19896 2.20921 2.21580 2.21880 2.22782 2.24013 2.24124 2.24730 2.25597 2.26001 2.26599 2.26901 2.27384 2.28736 2.29560 2.30404 2.30932 2.31487 2.31741 2.32176 2.32728 2.33017 2.33168 2.34064 2.35326 2.36239 2.36366 2.37064 2.37503 2.38259 2.38353 2.38503 2.38899 2.40282 2.42563 2.43370 2.43993 2.44786 2.45383 2.46212 2.47998 2.48201 2.48561 2.48732 2.51958 2.52322 2.54002 2.54518 2.54677 2.55304 2.55820 2.55938 2.56582 2.57302 2.58967 2.60477 2.60761 2.61148 2.61533 2.61975 2.63234 2.63383 2.64046 2.65041 2.66911 2.66968 2.67386 2.67702 2.68504 2.68967 2.69108 2.69855 2.70220 2.70337 2.71081 2.71318 2.71346 2.71572 2.71814 2.72832 2.73322 2.73551 2.74585 2.74628 2.75204 2.75917 2.76194 2.76743 2.76746 2.77450 2.78219 2.80125 2.81127 2.82432 2.83968 2.85930 2.86236 2.87548 2.88303 2.89646 2.90460 2.91176 2.91744 2.93646 2.94268 2.94441 2.96440 2.96764 2.97124 2.98196 2.99441 3.00273 3.01594 3.02584 3.04144 3.04360 3.05127 3.07609 3.08180 3.08296 3.09591 3.11899 3.12102 3.13251 3.13862 3.14930 3.16922 3.23621 3.23932 3.24065 3.25800 3.27661 3.33135 3.33939 3.38769 3.40050 3.43180 3.43608 3.43679 3.50252 3.51272 3.53094 3.53567 3.53714 3.54166 3.63399 3.76145 57.21074 357.49261</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="72">N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="72">-0.316245 -0.311657 -0.310244 -0.307730 0.169674 -0.001320 0.000677 0.176507 -0.026831 0.171177 0.004628 -0.007528 0.168358 -0.064772 0.145097 -0.006133 -0.002665 0.151062 -0.065262 0.156741 -0.008932 0.002418 0.166022 -0.049411 -0.028596 -0.026220 -0.034469 -0.025611 -0.028781 -0.035390 -0.027244 -0.026005 -0.034165 -0.027466 -0.028327 -0.035751 0.303324 -0.028922 0.058889 0.061170 0.059622 -0.030198 0.037938 0.011232 -0.002966 0.020479 -0.005408 0.012189 -0.005742 0.020184 -0.021011 -0.022489 -0.022119 0.173592 -0.219005 0.075473 -0.204324 0.117860 0.138554 0.231277 -0.011779 0.011467 0.232000 -0.007515 -0.000094 0.007164 -0.006767 0.002426 -0.015605 -0.392896 -0.161097 0.107494</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 38 42 43 44 45 46 48 50 54 55 57 58 59 60 63 70 71</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C C C C C C C O C C C C C O N</array>
<array dataType="xsd:double" dictRef="x:charge" size="42">-0.316245 -0.311657 -0.310244 -0.307730 0.169674 -0.029916 -0.025543 0.176507 -0.061300 0.171177 -0.020983 -0.036309 0.168358 -0.100162 0.145097 -0.033377 -0.028670 0.151062 -0.099427 0.156741 -0.036398 -0.025909 0.166022 -0.085162 0.303324 0.150760 0.045276 0.037938 0.005824 -0.008708 -0.000533 -0.010299 -0.001935 0.173592 -0.219005 -0.204324 0.117548 0.130945 0.231673 0.218821 -0.392896 -0.053603</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">432.714 58.324 534.432 -116.835 44.352 409.391</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">862.499 156.150 1199.082 -373.971 151.536 885.261</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-23.9448 -3.0751 -0.0005 -0.0004 0.0001 2.7655 3.9485 8.1777 22.0767</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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