<?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-EXP-3-01</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">NSOISAENG</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">cycloadditions opt</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">20-Mar-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">74</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">74</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">143</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">143</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">754</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=gdiis</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x/6-31g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=thf)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scf=(maxconventionalcyc=128,xqc)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Temperature=195.15</scalar>
</parameter>
</parameterList>
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<atomArray>
<atom elementType="C" id="a1" x3="1.82845" y3="0.08693" z3="-1.04891"/>
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<atom elementType="C" id="a3" x3="0.0044" y3="1.66198" z3="-0.52641"/>
<atom elementType="C" id="a4" x3="0.96107" y3="2.71674" z3="-0.57054"/>
<atom elementType="C" id="a5" x3="2.18144" y3="2.44813" z3="-1.05796"/>
<atom elementType="H" id="a6" x3="0.69972" y3="3.70106" z3="-0.22109"/>
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<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">498.4095999999997</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
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<array dataType="xsd:string" dictRef="g:command" size="1">Output=4.log</array>
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<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=gdiis freq=noraman m062x/6-31g(d,p) scrf=(smd,solvent=thf) em=g</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1,112=195150/1,3</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=1,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=20,85=128/2,8</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=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=1,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=20,85=128/2,8</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=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">cycloadditions opt</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
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<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="74">12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="74">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="74">0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="74">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="77">1 1 1 1 2 2 3 3 4 4 5 5 9 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="77">2 8 11 30 3 10 4 9 5 6 7 8 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
<array dataType="xsd:double" dictRef="cc:distance" size="77">1.5086 1.4133 1.5333 1.5735 1.356 1.2906 1.4247 1.3632 1.3413 1.0767 1.077 1.386 1.6668 1.0961 1.09 1.4464 1.339 1.2208 1.5254 1.5289 1.5331 1.5321 1.4744 1.0861 1.0864 1.0868 1.0863 1.0879 1.0862 1.0863 1.0875 1.0858 1.0955 1.4965 1.2128 1.3334 1.4263 1.0915 1.0862 1.092 1.951 1.9034 1.9357 1.5298 1.5311 1.5296 1.0906 1.0873 1.0864 1.0882 1.0879 1.0913 1.0843 1.0864 1.0914 1.39 1.3913 1.3842 1.0805 1.3833 1.0825 1.3843 1.082 1.3848 1.0822 1.0814 1.3923 1.3903 1.3838 1.0808 1.3843 1.0807 1.3845 1.0825 1.3841 1.0822 1.0815</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="138">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="138">2 2 2 8 8 11 1 1 3 2 2 4 3 3 5 4 4 7 1 3 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 34 34 34 36 36 37 9 9 9 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 9 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="138">8 11 30 11 30 30 3 10 10 4 9 9 5 6 6 7 8 8 5 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 14 31 32 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74</array>
<array dataType="xsd:double" dictRef="cc:angle" size="138">112.5331 113.579 109.2317 107.601 111.6758 101.7503 118.725 120.966 120.0619 120.5613 115.9709 123.4521 118.2916 120.2506 121.4577 125.7368 122.8803 111.2283 117.0453 120.2683 108.4639 109.0544 105.9834 110.2209 111.3586 111.6021 126.9454 108.9733 124.0631 109.2029 109.1563 110.7633 110.6342 108.5014 108.5794 111.245 111.1861 108.5214 109.1917 108.4001 108.2041 110.005 110.135 110.1013 108.5915 108.9013 109.072 109.9466 110.011 110.0696 109.174 109.0699 108.54 113.3203 123.2323 123.2043 103.9204 108.1459 112.8881 109.4202 113.4964 108.7651 125.0126 111.7714 123.216 116.6208 109.9483 105.5672 109.9057 111.0806 109.0488 111.2476 117.5193 116.8164 91.0977 120.4704 101.5516 99.8903 110.7187 108.2762 113.6655 108.2403 107.4204 108.3731 110.2671 110.5792 111.0099 108.6244 108.5795 107.6967 110.5515 110.1102 110.948 108.026 108.5583 108.5666 110.3129 110.6455 110.367 108.0841 108.9747 108.3918 123.9942 118.7546 117.2441 121.6677 119.0193 119.3129 121.709 119.1153 119.1702 120.0593 119.9854 119.9552 120.0173 119.5725 120.4092 119.2998 120.4387 120.2615 121.7044 121.5558 116.7121 122.0455 118.4662 119.4874 122.0209 118.6691 119.3086 119.9883 120.0112 120.0004 120.0488 119.9356 120.0156 119.184 120.379 120.4368</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="202">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="202">8 8 11 11 30 30 2 11 30 2 2 2 8 8 8 30 30 30 2 2 2 8 8 8 11 11 11 1 1 10 10 2 2 9 9 2 4 3 3 6 6 4 7 3 3 3 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 33 32 32 32 9 9 9 53 53 53 64 64 64 9 9 40 40 64 64 9 9 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="202">2 2 2 2 2 2 8 8 8 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 9 9 5 5 5 5 8 8 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="202">3 10 3 10 3 10 5 5 5 12 13 28 12 13 28 12 13 28 14 31 32 14 31 32 14 31 32 4 9 4 9 5 6 5 6 39 39 7 8 7 8 1 1 40 53 64 14 15 14 15 14 15 11 15 11 15 1 31 32 1 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="202">-27.9792 157.7284 -150.546 35.1616 96.6493 -77.6431 36.9274 162.7986 -86.347 -21.0279 99.0281 -140.7008 -146.2763 -26.2203 94.0508 96.222 -143.722 -23.4509 143.0098 26.7965 -93.5892 -91.8622 151.9245 31.5389 22.6593 -93.554 146.0604 5.9391 -172.6699 -179.7155 1.6755 7.9685 -172.171 -173.5303 6.3302 4.5982 -173.9663 176.7566 1.6779 -3.1021 -178.1808 -25.6506 158.6336 -87.1754 67.5201 169.1845 16.2215 -169.2857 -101.5372 72.9555 134.8198 -50.6874 177.7748 3.2803 -0.71 -175.2046 -14.5439 100.7714 -137.5468 166.9178 -77.7669 43.9149 61.4542 -176.6109 -57.7163 -177.4795 -55.5446 63.3499 -57.9792 63.9556 -177.1498 179.4634 -60.8761 59.4408 59.3011 178.9616 -60.7215 -59.7126 59.9479 -179.7352 -58.2921 61.9741 -178.4663 61.8981 -177.8357 -58.2761 -179.1354 -58.8692 60.6904 5.8418 179.7957 -114.0126 59.9413 125.6881 -60.358 102.5642 -77.4226 -139.5132 40.5 -17.4665 162.5466 178.8985 -1.0887 62.1464 -177.9645 -57.8995 -113.577 4.9349 125.4099 92.6922 -148.796 -28.3209 -16.1921 102.3198 -137.2052 -179.9797 -0.9781 -26.0715 152.9301 83.7094 -97.289 35.2732 -146.7008 -83.1253 94.9006 152.7483 -29.2257 -178.9783 -58.8269 60.6468 62.488 -177.3605 -57.8869 -54.3354 65.8161 -174.7102 -58.1248 61.1639 -178.621 61.9498 -178.7615 -58.5464 178.1565 -62.5548 57.6603 -52.7659 66.7842 -173.247 -175.6091 -56.0591 63.9097 67.6545 -172.7954 -52.8266 178.5812 -1.5364 -0.4343 179.4481 -178.4376 0.7022 0.6313 179.7711 -0.0009 -179.8802 -179.883 0.2377 -0.3926 179.2452 -179.5319 0.1058 0.2577 -179.6504 -179.863 0.2289 -0.0654 179.8429 -179.7 0.2082 178.1819 -2.1468 0.065 179.7363 -178.1128 2.3339 0.0072 -179.5462 -0.179 179.923 -179.847 0.255 0.0348 -179.9034 179.5854 -0.3528 0.2162 -179.9282 -179.8857 -0.0301 -0.1462 179.9982 179.7919 -0.0636</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">754</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1340</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4843.2272956579</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   754 RedAO= T EigKep=  4.29D-04  NBF=   754</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   754 1.00D-06 EigRej= -1.00D+00 NBFU=   754</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.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 21 out of a maximum of 427</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="216">0.00238 0.00317 0.00337 0.00344 0.00359 0.00375 0.00409 0.00474 0.00496 0.00663 0.00783 0.00981 0.01012 0.01047 0.01331 0.01353 0.01451 0.01577 0.01684 0.01808 0.02145 0.02189 0.02236 0.02250 0.02269 0.02274 0.02278 0.02289 0.02292 0.02296 0.02297 0.02298 0.02298 0.02299 0.02306 0.02314 0.02355 0.02426 0.02442 0.02605 0.02655 0.02740 0.02996 0.03553 0.04073 0.04427 0.04663 0.04753 0.04833 0.05216 0.05300 0.05315 0.05383 0.05397 0.05488 0.05549 0.05554 0.05569 0.05583 0.05595 0.05609 0.05650 0.05707 0.05795 0.05799 0.05811 0.06084 0.06114 0.06405 0.06654 0.07823 0.08242 0.08946 0.10205 0.10652 0.10774 0.11478 0.12938 0.14142 0.14706 0.15106 0.15201 0.15432 0.15707 0.15765 0.15904 0.15942 0.15967 0.15990 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16009 0.16011 0.16026 0.16029 0.16049 0.16091 0.16104 0.16179 0.16259 0.16403 0.16769 0.17364 0.18522 0.19231 0.19699 0.20479 0.21414 0.21985 0.22005 0.22061 0.22090 0.22922 0.23087 0.23416 0.23569 0.24122 0.24679 0.24936 0.25099 0.25687 0.26259 0.26581 0.27393 0.28007 0.29051 0.29122 0.29209 0.29289 0.29466 0.29521 0.29681 0.30271 0.30846 0.31588 0.33153 0.34100 0.34173 0.34561 0.34602 0.34614 0.34667 0.34734 0.34764 0.34969 0.35015 0.35042 0.35077 0.35125 0.35164 0.35181 0.35229 0.35236 0.35250 0.35253 0.35260 0.35272 0.35326 0.35360 0.35440 0.35649 0.35708 0.35738 0.35753 0.35783 0.35825 0.35846 0.35880 0.35994 0.36042 0.36274 0.36349 0.36488 0.36669 0.36885 0.39283 0.41630 0.42714 0.43293 0.43451 0.43511 0.43708 0.45706 0.47336 0.47513 0.47805 0.48127 0.48279 0.48353 0.48421 0.48758 0.50335 0.53402 0.54860 0.57714 0.60117 0.65362 0.86023 0.95178 0.99284 2.02233</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">0.00024841 0.00000002</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000002</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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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">0.000019 0.000002 0.001316 0.000248</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-7.685388e-09</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="77">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="77">1 1 1 1 2 2 3 3 4 4 5 5 9 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
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</list>
<list cmlx:templateRef="angle">
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="201">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</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="201">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l301">
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0081042104</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">498.4095999999997</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8809,.2852,-.8828;.3843,.0954,-.8738;-.4039,1.1094,-1.3088;.1718,2.2797,-1.882;1.4903,2.2844,-2.1282;-.4453,3.132,-2.1099;2.0391,3.0811,-2.6014;2.3059,1.1913,-1.8807;-1.7451,.9405,-1.1331;-.1478,-.9628,-.3611;2.6634,-1.019,-1.077;2.0149,-1.8576,-.7987;2.9607,-1.1033,-2.1223;3.6935,.0245,.7308;4.942,-1.874,-.2521;4.7887,-2.8405,-1.4267;3.856,-3.3935,-1.3623;4.8267,-2.3138,-2.3761;5.611,-3.5506,-1.3991;4.967,-2.6713,1.0571;5.0851,-1.9972,1.9006;4.0355,-3.2199,1.1793;5.7947,-3.3746,1.0501;6.2388,-1.0763,-.4233;7.0861,-1.7539,-.4779;6.1946,-.4854,-1.3351;6.3763,-.4035,.4178;3.8119,-.9283,-.2024;4.4929,.2891,1.6148;2.3551,.7333,.549;1.6371,.3493,1.2819;2.4427,2.2202,.6944;1.6265,2.913,1.2641;3.5399,2.7098,.1162;3.7149,4.1242,.1721;3.7998,4.4481,1.211;4.6304,4.3266,-.3763;2.8595,4.6232,-.288;-2.3244,-.3935,-.3189;-2.6433,-2.0147,-1.3565;-4.137,-2.3417,-1.4041;-4.3051,-3.2585,-1.9703;-4.5308,-2.4768,-.3997;-4.697,-1.5376,-1.8731;-2.1602,-1.7708,-2.7888;-2.6765,-.9185,-3.2262;-1.0936,-1.5564,-2.7925;-2.3409,-2.6455,-3.4158;-1.9219,-3.2468,-.8076;-.8652,-3.0392,-.6813;-2.3281,-3.5293,.1596;-2.0387,-4.0907,-1.4899;-1.937,-.499,1.5418;-2.3458,-1.5435,2.3627;-1.1828,.5132,2.1268;-2.0122,-1.5859,3.7055;-2.9406,-2.3405,1.9401;-.8386,.4819,3.4663;-.8452,1.3396,1.5145;-1.2528,-.5719,4.2636;-2.3434,-2.4132,4.3192;-.2403,1.2817,3.8828;-.9839,-.6016,5.3105;-4.0993,.3754,-.2458;-4.6045,1.1501,-1.2866;-4.9474,.1471,.8319;-5.8856,1.6725,-1.2581;-3.9677,1.349,-2.1368;-6.2322,.6605,.8765;-4.5849,-.4441,1.6608;-6.7091,1.4269,-.1727;-6.2444,2.2717,-2.0851;-6.8633,.4629,1.7332;-7.7118,1.8311,-.1444;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1655897 0.0647739 0.0627294</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3716 -2.0637 -2.0144</array>
<scalar dataType="xsd:double" dictRef="x:dipole">5.2371</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-271.4209 -231.0675 -243.1287</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3143 -15.1547 -7.4164</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.8819 17.4715 5.4103 -3.3143 -15.1547 -7.4164</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">111.6771 70.0973 18.9001 96.7699 -1.8170 -50.2092 4.8389 1.2569 -20.6209 22.5666</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17982.1574 -4572.4512 -3993.9169 -228.0414 -385.5813 233.6338 -100.9495 -18.3610 -52.5246 -3442.7403 -3704.4379 -1444.4411 -94.3107 -34.5538 18.0106</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.863468" y3="-0.078598" z3="-0.962008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.366435" y3="-0.274803" z3="-0.929141">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.397702" y3="0.521143" z3="-1.707732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="0.188506" y3="1.426839" z3="-2.659582">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atomArray>
<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1646414 0.0654383 0.0632701</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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<bondArray/>
<formula concise="C30H36NO6Si"/>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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<bondArray/>
<formula concise="C30H36NO6Si"/>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1653421 0.0646831 0.0629067</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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</module>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.876,.0414,-.8956;.3857,-.0992,-.9323;-.3506,.7811,-1.6296;.2803,1.802,-2.4357;1.6078,1.7074,-2.6128;-.2851,2.6101,-2.8848;2.209,2.3762,-3.2178;2.3508,.6788,-2.0845;-1.6966,.6643,-1.4256;-.2685,-.9531,-.1642;2.6345,-1.283,-.785;2.0371,-2.0009,-.2095;2.8171,-1.6786,-1.7849;3.7616,.208,.63;4.99,-1.8961,.1007;4.8379,-3.0588,-.8816;3.9058,-3.6092,-.7247;4.8733,-2.7125,-1.9189;5.6678,-3.7541,-.7284;4.941,-2.4278,1.5374;5.0537,-1.609,2.2513;3.9872,-2.9318,1.7254;5.7484,-3.1486,1.7004;6.3235,-1.1935,-.1753;7.1416,-1.9142,-.079;6.3335,-.793,-1.1939;6.4867,-.3748,.5255;3.8783,-.9354,-.0988;4.5867,.6795,1.399;2.3697,.7833,.3834;1.7222,.4656,1.2097;2.3146,2.286,.3154;1.4651,2.9689,.8428;3.3168,2.7938,-.4105;3.241,4.2009,-.6376;3.2799,4.7489,.3063;4.1018,4.4515,-1.2561;2.3121,4.4468,-1.1597;-2.179,-.4821,-.1897;-2.5479,-2.359,-.5582;-4.0198,-2.7589,-.3841;-4.1407,-3.8327,-.5898;-4.377,-2.579,.6377;-4.6846,-2.214,-1.0599;-2.1558,-2.5845,-2.0275;-2.7621,-1.9722,-2.7069;-1.1025,-2.3357,-2.1977;-2.306,-3.6366,-2.3126;-1.7132,-3.3056,.3181;-.6445,-3.14,.1795;-1.9351,-3.178,1.3846;-1.9414,-4.3512,.0615;-1.9429,.0254,1.6311;-2.483,-.6511,2.7338;-1.1244,1.1362,1.8978;-2.2243,-.2401,4.0435;-3.1234,-1.518,2.5766;-.8609,1.5554,3.1998;-.6568,1.6766,1.0762;-1.4132,.8669,4.2804;-2.6552,-.787,4.878;-.2155,2.4133,3.3671;-1.2085,1.1877,5.2979;-4.0184,.2125,-.4346;-4.5032,.5035,-1.7251;-4.9394,.3775,.6119;-5.8156,.9109,-1.9593;-3.8245,.4202,-2.5708;-6.2564,.7909,.3972;-4.627,.1854,1.6359;-6.7042,1.0551,-.8938;-6.1464,1.1219,-2.9734;-6.9315,.909,1.2414;-7.7274,1.376,-1.0685;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1635637 0.0652260 0.0633487</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   732   732   732   732   732 MxSgAt=    74 MxSgA2=    74.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   754 RedAO= T EigKep=  4.65D-04  NBF=   754</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   754 1.00D-06 EigRej= -1.00D+00 NBFU=   754</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   732   728   729   729   732 MxSgAt=    74 MxSgA2=    74.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.71990165e+00 -8.11904687e-01 -7.92532101e-01</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="74">6 6 6 6 6 1 1 8 8 8 6 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 7 8 6 1 6 8 8 6 1 1 1 14 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804431 -0.007390208 0.009464935</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001621149 0.008268172 -0.005778444</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008470769 -0.012942046 -0.006272858</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004659155 0.001535304 -0.000442405</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004769499 -0.001917672 -0.003591532</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001020035 0.006127024 0.001310608</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003097822 0.003520409 0.000552039</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003825767 0.007765624 -0.002227093</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004556988 0.016886732 0.000616273</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.011407010 -0.003983762 0.000163932</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010060849 0.004068359 -0.002650670</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000173882 0.000380194 -0.001795358</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000960761 0.000479177 -0.001150427</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000850412 0.006125535 0.013225979</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004557039 -0.005441888 0.001449003</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001048473 0.002584620 0.006288756</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005009518 -0.001157047 -0.001323075</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000440071 0.003685881 -0.003451209</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001940698 -0.003228007 -0.001779464</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001238055 0.004669784 -0.000090400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001302705 -0.000412893 0.003258177</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004530402 -0.001633390 -0.000620263</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001933247 -0.004348806 -0.002772565</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004066006 -0.000779669 0.002604631</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002791938 -0.003432788 -0.003369491</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001002752 0.003759196 -0.002998237</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001898101 -0.000055151 0.002771848</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000315794 -0.000336561 -0.012152916</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005824652 -0.004555868 0.005891918</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001640030 0.000204007 -0.008439579</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000745915 -0.000380121 -0.000142714</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000712079 0.003560969 0.009172833</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000561246 -0.002090184 -0.000033806</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005182366 -0.001448359 -0.003845973</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006938294 -0.002766091 0.001067024</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001489064 0.000763427 0.000830483</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001764914 0.001318410 0.000113172</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000614416 0.001560888 -0.000272786</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008163752 -0.018923090 -0.001950738</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000553259 -0.002243708 0.002108212</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005123183 0.001271206 0.000318124</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002903465 -0.002188288 -0.004227769</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005058968 -0.002781984 0.003853270</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003886985 0.004014672 -0.000265592</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003634482 -0.000165705 0.008647287</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000518477 0.006053094 -0.001633090</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005256745 0.000010137 -0.001923509</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002778858 -0.001236444 -0.003706756</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004548756 0.004833202 0.004294380</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004661656 -0.002252011 -0.001122975</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002966658 -0.005652860 0.002845746</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003212217 -0.001602001 -0.003844816</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230074 0.006290246 -0.009400783</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004512117 -0.000106372 -0.004837186</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004008061 0.007473854 -0.000763871</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002787801 -0.006715106 0.003099641</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005244800 -0.002800348 -0.002192318</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005481344 0.002041852 0.003572093</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004335874 0.003384794 -0.000626933</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000988227 -0.004213178 0.004335414</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001948083 -0.002765740 0.000524652</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002522231 0.000523941 0.002201537</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000581114 -0.002212468 0.002555955</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005766946 -0.008566223 -0.002043062</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004131906 0.003153207 -0.004414570</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000415639 -0.004075761 0.001768949</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152180 0.006742035 -0.002788584</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002894368 0.003233181 -0.003025543</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005762464 -0.001909448 0.005553813</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124976 -0.004339204 0.003316158</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004713261 0.002713074 0.002984513</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470058 0.003207895 -0.000948420</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002171876 -0.001118749 0.002615259</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002474627 0.001959096 0.001541168</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.018923090</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004396357</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.98031730097</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.98031841027</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001109298</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.98031847745</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067183</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.98031848691</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009465</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.98031848805</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001134</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.98031848821</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1959.98031849</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.944816780222e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.429909988554e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.550582514814e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  4294967296 LenX=  4293808499 LenY=  4293239229</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT65206.600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-20T16:05:11.000</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">
<array dataType="xsd:integer" dictRef="cc:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="74">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="74">0.180551 0.333604 0.216208 -0.160275 0.047871 0.134657 0.129802 -0.548052 -0.660280 -0.726936 -0.033269 0.159641 0.148842 0.647280 0.119265 -0.368004 0.136597 0.134921 0.134255 -0.349959 0.144534 0.125033 0.119983 -0.349351 0.118578 0.123066 0.147174 -0.510471 -0.586519 -0.278311 0.180939 0.670344 -0.528611 -0.483606 -0.127663 0.147560 0.152373 0.141424 0.857878 -0.161235 -0.334370 0.090141 0.105003 0.106903 -0.348503 0.112411 0.119460 0.094143 -0.353480 0.138396 0.098484 0.086040 -0.050327 -0.185958 -0.165724 -0.142299 0.116469 -0.145070 0.122508 -0.160504 0.128766 0.131810 0.130710 -0.079816 -0.170078 -0.177224 -0.141372 0.118976 -0.141186 0.101827 -0.162667 0.124671 0.124436 0.127589</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="74">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="74">0.172673 0.313475 0.249917 -0.182580 0.080860 0.142825 0.140662 -0.544600 -0.686286 -0.728158 -0.028496 0.158706 0.155132 0.652370 0.124240 -0.370090 0.135032 0.136124 0.133148 -0.348892 0.141469 0.125263 0.122698 -0.350610 0.118533 0.124161 0.148341 -0.523210 -0.576614 -0.267422 0.188932 0.661399 -0.512497 -0.482046 -0.130422 0.149990 0.151820 0.141996 0.892105 -0.151910 -0.336582 0.085447 0.104246 0.104938 -0.352052 0.111219 0.118369 0.088143 -0.343677 0.128240 0.098933 0.079229 -0.055742 -0.183720 -0.162990 -0.147608 0.116173 -0.150533 0.122503 -0.162007 0.128318 0.129481 0.129666 -0.081877 -0.177696 -0.192973 -0.144885 0.115505 -0.142547 0.097359 -0.167712 0.120879 0.121351 0.124564</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">2.67319087e+00 -7.77113173e-01 -6.67918976e-01</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">6.7946 -1.9752 -1.6977</array>
<scalar dataType="xsd:double" dictRef="x:dipole">7.2767</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-281.0625 -233.1435 -239.7825</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0479 -14.2599 -9.3532</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.7330 18.1860 11.5470 -7.0479 -14.2599 -9.3532</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">133.9185 76.5619 5.5058 117.8831 -30.2578 -36.1163 3.7249 20.0169 -33.0404 -5.1829</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18066.3536 -4646.9976 -3995.5809 -348.9117 -293.8268 194.6371 -116.8651 -46.5015 -51.0670 -3565.2109 -3597.7303 -1456.6598 -138.3719 -76.5156 39.4547</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<bondArray/>
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<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
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<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
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<scalar dataType="xsd:string" dictRef="x:l101">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe)</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/nsoisaeng/job_47526121/Gau-644184.chk"</scalar>
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</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="77">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="77">1 1 1 1 2 2 3 3 4 4 5 5 9 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="77">2 8 11 30 3 10 4 9 5 6 7 8 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="138">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="138">2 2 2 8 8 11 1 1 3 2 2 4 3 3 5 4 4 7 1 3 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 14 14 31 30 30 33 32 34 34 34 36 36 37 9 9 9 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 9 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="138">8 11 30 11 30 30 3 10 10 4 9 9 5 6 6 7 8 8 5 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 14 31 32 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74</array>
<array dataType="xsd:double" dictRef="cc:angle" size="138">110.603 114.4499 112.3344 106.3369 111.3951 101.2801 119.7979 122.6123 116.9934 120.8716 113.9871 125.0004 117.0874 121.9983 120.9139 125.352 122.4448 112.118 118.2697 115.6078 109.5345 109.307 104.467 109.5531 111.8755 111.9589 127.0889 107.9615 124.876 109.5767 108.6243 109.3626 110.8372 109.0831 109.337 112.0316 111.4124 108.5396 108.8309 107.8565 108.0279 110.447 110.3948 110.1507 108.8223 108.6752 108.2952 109.4302 110.0825 111.0297 108.4218 109.0324 108.7939 112.2113 123.1487 122.4489 104.0047 107.0528 115.2421 107.9085 114.6491 107.5547 124.6831 112.0949 123.2204 114.887 110.8123 105.9738 110.0474 110.3157 109.271 110.3873 123.277 117.7388 86.5083 117.4535 97.9669 98.0378 114.2703 105.8916 112.5096 108.3442 107.1992 108.4369 109.7814 112.0275 112.5213 107.3637 107.7009 107.2125 111.6556 111.1194 110.6735 107.9607 107.3207 107.9422 111.4973 111.9079 109.8615 107.7099 108.532 107.1712 125.1355 117.6592 117.1633 121.6117 119.804 118.5841 121.6964 119.9416 118.3426 120.0852 119.8998 120.0148 120.0412 119.5979 120.3577 119.4016 120.253 120.3446 120.3376 123.9272 115.6415 122.5635 118.7969 118.6345 122.6026 119.5108 117.8856 120.1067 119.9861 119.9064 120.1324 119.8831 119.9842 118.9469 120.5068 120.5446</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="138">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="202">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="202">8 8 11 11 30 30 2 11 30 2 2 2 8 8 8 30 30 30 2 2 2 8 8 8 11 11 11 1 1 10 10 2 2 9 9 2 4 3 3 6 6 4 7 3 3 3 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 14 14 31 31 30 33 32 32 32 9 9 9 53 53 53 64 64 64 9 9 40 40 64 64 9 9 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="202">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="202">2 2 2 2 2 2 8 8 8 11 11 11 11 11 11 11 11 11 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 9 9 5 5 5 5 8 8 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="202">3 10 3 10 3 10 5 5 5 12 13 28 12 13 28 12 13 28 14 31 32 14 31 32 14 31 32 4 9 4 9 5 6 5 6 39 39 7 8 7 8 1 1 40 53 64 14 15 14 15 14 15 11 15 11 15 1 31 32 1 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="202">-28.0784 161.0465 -148.1468 40.978 97.0757 -73.7994 38.6465 163.4648 -87.0377 -31.8229 88.2155 -151.8119 -154.241 -34.2026 85.7701 89.2653 -150.6963 -30.7236 150.9163 36.8372 -82.7276 -84.3648 161.556 41.9913 28.3536 -85.7256 154.7097 5.0298 -170.8634 176.4078 0.5146 9.6019 -170.6254 -174.9795 4.7932 5.9596 -169.7369 177.7283 1.3523 -2.047 -178.423 -27.2709 155.9192 -90.2689 75.2405 172.4898 22.9743 -173.5129 -95.4311 68.0817 141.1509 -55.3363 172.9276 9.2819 -4.0532 -167.699 -16.1102 97.3571 -142.8386 166.8254 -79.7073 40.097 58.0691 -179.7423 -60.9176 179.2841 -58.5274 60.2974 -61.454 60.7346 179.5593 179.7018 -59.9023 59.6471 59.8321 -179.772 -60.2226 -60.6036 59.7924 179.3418 -57.8216 61.2402 -178.2252 62.6159 -178.3223 -57.7878 -177.0995 -58.0377 62.4968 18.7963 -179.3445 -101.0307 60.8285 137.6167 -60.5241 102.4996 -77.0611 -136.789 43.6504 -16.7879 163.6514 173.4371 -6.131 61.7511 -178.569 -59.2164 -112.245 6.9201 125.2097 82.2072 -158.6278 -40.3382 -21.1969 97.9681 -143.7423 168.0291 -14.4005 -25.6061 151.9642 77.756 -104.6736 40.4843 -143.1913 -82.6447 93.6797 158.021 -25.6546 -178.8594 -59.6742 61.2119 63.3687 -177.4461 -56.56 -53.4664 65.7188 -173.3951 -62.1989 58.4008 178.316 60.8022 -178.5981 -58.6829 176.8372 -62.5632 57.352 -58.5788 62.1371 -178.9417 174.9768 -64.3073 54.6139 58.2027 178.9186 -62.1602 177.7457 -2.4166 0.1644 -179.9979 -177.9952 0.3757 -0.2284 178.1425 0.0457 -179.8199 -179.7939 0.3405 0.082 179.4265 -178.3141 1.0305 -0.1982 -179.8769 179.6672 -0.0115 0.1357 179.8141 -179.2038 0.4746 175.7343 -5.1036 -0.8832 178.2789 -175.9089 4.4828 0.5725 -179.0357 0.5054 -179.8162 -178.6581 1.0204 0.1164 -179.703 179.7307 -0.0887 0.2298 179.7598 -179.4489 0.0811 -0.5304 179.9399 179.2888 -0.2409</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="202">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="216">0.00168 0.00198 0.00218 0.00268 0.00319 0.00349 0.00384 0.00395 0.00435 0.00497 0.00578 0.00613 0.00724 0.00765 0.00964 0.01059 0.01159 0.01174 0.01195 0.01250 0.01673 0.01700 0.01741 0.01785 0.01799 0.01938 0.02171 0.02200 0.02273 0.02395 0.02483 0.02504 0.02527 0.02547 0.02600 0.02638 0.02674 0.02742 0.02784 0.02887 0.02912 0.02931 0.02989 0.03063 0.03204 0.03961 0.04219 0.04396 0.04451 0.04471 0.04551 0.04571 0.04579 0.04595 0.04609 0.04632 0.04634 0.04697 0.04711 0.04714 0.04763 0.04848 0.04887 0.04918 0.05180 0.05474 0.05605 0.05699 0.05816 0.05870 0.06827 0.07005 0.07484 0.08443 0.08640 0.08835 0.09706 0.10030 0.10202 0.10442 0.10589 0.10624 0.10648 0.11244 0.11267 0.11756 0.11865 0.11929 0.11948 0.12111 0.12121 0.12153 0.12238 0.12243 0.12247 0.12376 0.12417 0.12777 0.12800 0.12816 0.13341 0.13412 0.13463 0.13600 0.13767 0.13896 0.14259 0.14403 0.14671 0.14759 0.14903 0.15268 0.15376 0.15579 0.16350 0.16625 0.16674 0.17211 0.17291 0.18038 0.18673 0.18804 0.18904 0.18933 0.18953 0.19028 0.19057 0.19175 0.19601 0.19910 0.21071 0.21199 0.22505 0.23088 0.23881 0.23924 0.24637 0.25488 0.25950 0.26276 0.27356 0.27500 0.28185 0.28391 0.28431 0.28600 0.28748 0.29110 0.29685 0.30324 0.30830 0.30937 0.31718 0.32900 0.32987 0.33169 0.33279 0.33710 0.33876 0.34012 0.34043 0.34154 0.34348 0.34358 0.34522 0.34585 0.34623 0.34683 0.34734 0.34778 0.34885 0.35065 0.35190 0.35277 0.35493 0.35522 0.35606 0.35670 0.35763 0.35891 0.35964 0.36080 0.36218 0.36295 0.36348 0.36404 0.36529 0.36568 0.36637 0.36913 0.37286 0.37414 0.37594 0.37799 0.39726 0.40077 0.41660 0.41927 0.42301 0.42456 0.45599 0.46864 0.47868 0.48040 0.48175 0.48266 0.48534 0.51189 0.51909 0.52132 0.56215 0.57577 0.82718 0.84607 0.91829 2.36555</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 76.33 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00059943 0.00000012</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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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">0.000019 0.000002 0.002889 0.000599</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.359996e-08</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">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">754</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">754</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1340</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">143</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">143</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4843.7384608613</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0080876457</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1635637 0.0652260 0.0633487</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   754 RedAO= T EigKep=  4.65D-04  NBF=   754</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   754 1.00D-06 EigRej= -1.00D+00 NBFU=   754</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   732   728   729   729   732 MxSgAt=    74 MxSgA2=    74.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.98031848818</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1959.98031849</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.944816776650e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.429909991257e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.550582545409e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  4294967296 LenX=  4293808499 LenY=  4293239229</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    74.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     75 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</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">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">22508 words used for storage of precomputed grid.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    4294967296 using IRadAn=       1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</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">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 780000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  0 Test12= 8.74D-14 1.00D-09 XBig12= 2.18D+02 4.28D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  1 Test12= 8.74D-14 1.00D-09 XBig12= 2.27D+01 6.10D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 3.20D-01 4.97D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 2.23D-03 3.60D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 1.16D-05 2.44D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 4.49D-08 1.38D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 1.41D-10 8.00D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 4.11D-13 4.02D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 1.50D-15 3.38D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1474 with   225 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      457.41 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 cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">494.488 9.757 410.836 -1.518 -18.181 466.904</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.448 9.983 390.168 -5.654 -16.517 453.585</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT52840.600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-20T17:00:41.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="143">-67.00825 -19.66611 -19.64641 -19.61303 -19.59841 -19.58948 -19.57505 -14.76766 -10.66445 -10.63207 -10.60456 -10.57892 -10.57702 -10.57055 -10.56293 -10.54490 -10.54326 -10.54039 -10.52470 -10.52370 -10.52157 -10.52153 -10.52150 -10.52044 -10.51909 -10.51894 -10.51887 -10.51568 -10.51473 -10.51244 -10.51122 -10.51081 -10.50314 -10.50038 -10.49978 -10.49917 -10.49632 -10.48671 -5.52460 -3.83590 -3.83486 -3.83439 -1.21532 -1.16593 -1.13761 -1.11751 -1.11601 -1.05932 -1.03761 -0.92338 -0.91678 -0.91599 -0.86527 -0.85967 -0.85597 -0.82957 -0.80859 -0.80639 -0.80149 -0.79475 -0.78532 -0.77070 -0.76210 -0.74933 -0.74006 -0.73540 -0.68678 -0.67396 -0.66924 -0.65331 -0.65152 -0.64291 -0.63631 -0.62659 -0.60591 -0.58559 -0.57942 -0.57766 -0.56870 -0.56007 -0.55131 -0.54675 -0.54470 -0.53309 -0.52763 -0.51988 -0.51313 -0.50435 -0.50002 -0.49148 -0.48416 -0.48306 -0.48177 -0.47999 -0.47433 -0.47231 -0.47092 -0.46895 -0.46273 -0.45574 -0.45362 -0.45051 -0.44955 -0.44700 -0.44113 -0.43690 -0.43255 -0.42978 -0.42797 -0.41839 -0.41742 -0.41191 -0.41087 -0.41013 -0.40804 -0.40621 -0.40114 -0.39582 -0.39044 -0.38947 -0.37953 -0.37771 -0.37438 -0.36998 -0.36546 -0.36229 -0.35788 -0.35018 -0.34755 -0.34637 -0.34325 -0.32991 -0.32246 -0.30313 -0.29856 -0.28254 -0.27661 -0.27585 -0.27269 -0.26952 -0.25848 -0.24820 -0.17437</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="611">0.05025 0.05736 0.06227 0.06668 0.06849 0.06939 0.08866 0.13233 0.13865 0.14274 0.16630 0.16699 0.17242 0.17344 0.17577 0.18478 0.18784 0.19428 0.19736 0.19991 0.20635 0.20749 0.21318 0.21582 0.21686 0.21918 0.22302 0.22565 0.22895 0.23118 0.23207 0.23358 0.23613 0.23862 0.24037 0.24252 0.24746 0.25133 0.25236 0.25560 0.25971 0.26354 0.26451 0.26977 0.27035 0.27305 0.27560 0.27877 0.28258 0.28730 0.29062 0.29619 0.29735 0.30194 0.30392 0.30792 0.31176 0.31934 0.32181 0.32782 0.33682 0.33847 0.34133 0.34711 0.35787 0.36293 0.36936 0.37474 0.37915 0.38076 0.38318 0.39119 0.39422 0.39838 0.40444 0.40999 0.43147 0.43787 0.44502 0.46306 0.47491 0.47983 0.49851 0.50086 0.51066 0.52657 0.53023 0.55385 0.55486 0.55870 0.55998 0.57303 0.57971 0.58182 0.58625 0.58894 0.60081 0.60452 0.60922 0.61036 0.61546 0.61816 0.62134 0.62874 0.63387 0.63736 0.63939 0.64282 0.64438 0.64667 0.65328 0.66075 0.66572 0.66932 0.67081 0.67275 0.67602 0.67965 0.68205 0.68274 0.68741 0.68820 0.69394 0.69799 0.69929 0.69978 0.70747 0.71240 0.71368 0.71686 0.72063 0.72362 0.73122 0.73853 0.74406 0.74665 0.75242 0.75729 0.76312 0.76775 0.76896 0.77339 0.78301 0.79390 0.79777 0.80115 0.80523 0.81901 0.82299 0.83961 0.84748 0.85477 0.85902 0.86188 0.87252 0.87588 0.88369 0.88701 0.88923 0.89784 0.90067 0.90412 0.91155 0.91301 0.91547 0.91771 0.91842 0.92118 0.92252 0.92530 0.92788 0.93190 0.93416 0.93894 0.94157 0.94239 0.94708 0.94900 0.95299 0.95464 0.95579 0.96249 0.96513 0.96971 0.97174 0.97960 0.98183 0.98362 0.98995 0.99243 0.99442 0.99994 1.00471 1.00750 1.00862 1.01382 1.01696 1.01873 1.02602 1.02747 1.03639 1.03818 1.04496 1.04861 1.05464 1.05714 1.06033 1.06361 1.07202 1.07752 1.07839 1.08952 1.09181 1.09908 1.11074 1.11595 1.11864 1.12374 1.13831 1.14109 1.14530 1.15186 1.15437 1.15603 1.17755 1.17961 1.19094 1.19757 1.19964 1.20565 1.21611 1.22083 1.22988 1.23090 1.24418 1.25056 1.25709 1.26694 1.27276 1.27694 1.28647 1.29157 1.30291 1.30508 1.32444 1.32904 1.34038 1.35143 1.35913 1.36475 1.37601 1.38245 1.38636 1.39577 1.40255 1.40985 1.41655 1.42168 1.42191 1.43915 1.44615 1.44943 1.45295 1.46206 1.47128 1.48587 1.49004 1.49487 1.49624 1.50193 1.50408 1.50756 1.51587 1.51832 1.51985 1.52613 1.53004 1.53399 1.54323 1.54769 1.55411 1.56335 1.57387 1.58132 1.58974 1.59245 1.59728 1.60765 1.61409 1.62809 1.64188 1.65210 1.67870 1.68614 1.69834 1.70161 1.71765 1.73218 1.74256 1.74996 1.76380 1.77316 1.78828 1.80889 1.81327 1.81772 1.82126 1.82737 1.83832 1.84500 1.85039 1.85857 1.86154 1.87089 1.87776 1.88647 1.89266 1.89785 1.89974 1.90366 1.90991 1.91265 1.92088 1.92155 1.92556 1.93156 1.93597 1.93929 1.94926 1.95281 1.95673 1.96580 1.97019 1.97202 1.98200 1.98608 1.98969 1.99494 2.00227 2.00416 2.00659 2.01429 2.01706 2.01960 2.02195 2.02449 2.02892 2.03417 2.03751 2.04206 2.04800 2.05381 2.05498 2.05804 2.06240 2.06516 2.07534 2.07704 2.07947 2.08351 2.08931 2.09275 2.09599 2.09995 2.10690 2.11235 2.11504 2.11577 2.12057 2.12815 2.13077 2.13361 2.13833 2.14022 2.14215 2.15032 2.15274 2.15944 2.16311 2.16846 2.16890 2.17525 2.18325 2.18637 2.19344 2.19827 2.20069 2.20280 2.20426 2.20691 2.21030 2.21086 2.21691 2.22051 2.22543 2.23039 2.23270 2.23871 2.24128 2.25649 2.26273 2.27166 2.27878 2.28776 2.29809 2.31414 2.32196 2.34555 2.35052 2.35305 2.35962 2.37503 2.37606 2.38239 2.38579 2.39617 2.40417 2.40624 2.41437 2.42382 2.42959 2.43623 2.43923 2.44278 2.44410 2.44486 2.45663 2.45891 2.46556 2.47037 2.47193 2.47536 2.49089 2.49481 2.49857 2.50889 2.51153 2.51245 2.52998 2.53251 2.54043 2.54593 2.55339 2.55853 2.56435 2.57255 2.57459 2.57882 2.58414 2.58872 2.58979 2.59899 2.59962 2.60847 2.61130 2.61732 2.62282 2.62998 2.63498 2.64693 2.65089 2.65204 2.65817 2.66593 2.67374 2.67806 2.68254 2.68639 2.69300 2.69549 2.70361 2.70503 2.71041 2.71406 2.71879 2.72474 2.72792 2.73664 2.73781 2.74745 2.75776 2.76192 2.77554 2.77712 2.78291 2.78403 2.78559 2.79380 2.79478 2.79989 2.80380 2.81302 2.82004 2.82607 2.83635 2.84228 2.85912 2.87924 2.88025 2.88316 2.88673 2.89926 2.90913 2.91599 2.91843 2.92139 2.92554 2.92797 2.95565 2.96776 2.97027 2.98151 2.98332 2.98991 2.99383 2.99701 3.01010 3.01879 3.02919 3.05520 3.07517 3.09299 3.09813 3.10955 3.12841 3.13268 3.15149 3.17724 3.19009 3.19300 3.21033 3.22442 3.22988 3.23799 3.24179 3.25180 3.25553 3.25691 3.25814 3.25876 3.26670 3.26957 3.27152 3.28284 3.28572 3.29981 3.32938 3.33705 3.36070 3.36337 3.39494 3.42794 3.43006 3.43631 3.44223 3.44534 3.45024 3.45250 3.45601 3.45886 3.46095 3.46547 3.47515 3.48008 3.50792 3.53040 3.53460 3.53913 3.54270 3.54506 3.55741 3.73564 3.89338 3.89466 4.06592 4.14557 4.19524 4.20073 4.22770 4.23679 4.25118 4.27641 4.30480 4.33574 4.37507 4.37649 4.39196 4.44141 4.45519 4.46376 4.50208 4.50572 4.51524 4.52154 4.53710 4.55714 4.59477 4.59871 4.61845 4.66016 4.66837 4.70412 4.72598 4.75322 4.79129 4.84420 4.86362 4.86824 4.87830 5.04714 5.12513</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="74">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="74">0.172673 0.313475 0.249916 -0.182581 0.080861 0.142825 0.140662 -0.544600 -0.686285 -0.728158 -0.028496 0.158706 0.155132 0.652370 0.124240 -0.370091 0.135032 0.136124 0.133148 -0.348892 0.141469 0.125263 0.122698 -0.350610 0.118533 0.124161 0.148341 -0.523210 -0.576614 -0.267422 0.188932 0.661398 -0.512496 -0.482046 -0.130422 0.149990 0.151820 0.141996 0.892104 -0.151910 -0.336582 0.085446 0.104246 0.104938 -0.352052 0.111219 0.118369 0.088143 -0.343678 0.128240 0.098933 0.079229 -0.055741 -0.183720 -0.162991 -0.147608 0.116173 -0.150534 0.122503 -0.162008 0.128318 0.129481 0.129666 -0.081875 -0.177696 -0.192973 -0.144886 0.115505 -0.142548 0.097358 -0.167713 0.120879 0.121351 0.124564</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 8 9 10 11 14 15 16 20 24 28 29 30 32 33 34 35 39 40 41 45 49 53 54 55 56 58 60 64 65 66 67 69 71</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C O O O C C C C C C N O C C O O C Si C C C C C C C C C C C C C C C C</array>
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</module>
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<property>
<module cmlx:templateRef="l716.dipole">
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<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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