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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/SW/g16.c01_avx2/l1.exe "/tmp/64795.1.smp/Gau-12631.inp" -scrdir="/tmp/64795.1.smp/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=g16.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=6</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=28GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># wB97XD/6-31+g(d,p) opt freq=noraman</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">optfreq</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192</array>
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                        <array dataType="xsd:double" dictRef="cc:dihed" size="496">-179.7018 -0.977 0.8967 179.6214 168.1135 -14.1727 -12.5616 165.1521 -1.2372 179.2997 -0.0437 178.7583 -178.7708 0.0313 179.8586 -0.8313 1.059 -179.6309 -168.4359 12.7583 12.3425 -166.4633 1.2134 -179.4055 -175.5759 3.4841 0.2197 179.2797 -170.7521 8.0456 14.1251 -167.0772 -0.4147 175.6162 0.1339 178.9432 -178.9288 -0.1195 174.8865 -0.4182 -3.9205 -179.2252 171.4023 -7.7032 -14.0456 166.8488 0.4863 -175.0724 -179.7187 -0.9655 0.9033 179.6565 167.7916 -13.1006 -12.9101 166.1977 -1.2678 179.2892 -0.0177 178.78 -178.7735 0.0242 179.8473 -0.8769 1.0522 -179.672 -168.1717 12.6706 12.6449 -166.5128 1.2582 -179.3896 -175.4223 3.6652 0.125 179.2126 -170.6503 8.5063 14.5137 -166.3298 -0.3563 175.4373 0.2309 179.0522 -178.8587 -0.0374 175.1858 -0.4669 -3.6323 -179.2851 170.7803 -6.9215 -14.2634 168.0348 0.4796 -175.4091 98.7139 -79.6788 -83.5473 98.0601 97.9039 -84.2559 -81.2152 96.6249 -179.9588 -2.6992 -1.6026 175.6569 177.7342 -1.7794 -0.6465 179.8399 2.6706 -178.9777 -174.7237 3.628 -56.5821 64.4155 -173.2093 120.6336 -118.3688 4.0064 2.0326 -179.765 -178.4363 -0.234 -64.2523 56.8571 174.7863 116.2422 -122.6484 -4.7192 -1.399 179.7027 -179.8218 1.2799 -1.066 177.8579 -179.3589 -0.435 -46.0946 78.5108 -165.1914 135.0096 -100.385 15.9128 177.9668 -1.0845 0.1436 -178.9078 -178.9864 -1.6398 -1.1914 176.1553 1.1192 -179.5612 -179.7982 -0.4786 -65.4119 55.6602 173.221 115.5528 -123.3751 -5.8143 1.0776 179.4077 -176.4084 1.9217 -56.8409 64.3236 -173.906 120.4668 -118.3687 3.4017 -1.2623 -179.7834 179.3824 0.8613 0.1134 178.5749 -178.2709 0.1905 -40.8902 78.114 -157.722 140.646 -100.3498 23.8142 67.234 -55.648 -176.7498 -53.3764 -176.2584 62.6398 -167.213 69.905 -51.1968 -58.2795 -177.1793 64.0066 176.9376 58.0378 -60.7763 60.9429 -57.9569 -176.771 172.7901 51.0157 -74.01 -66.5255 171.7001 46.6745 46.1014 -75.673 159.3014 176.2378 57.8702 -64.8012 58.1012 -60.2664 177.0622 -56.7296 -175.0972 62.2314 65.2607 -56.236 -176.2015 -58.2683 -179.765 60.2695 -174.2933 64.2101 -55.7554 -60.557 177.9388 59.4595 65.0359 -56.4683 -174.9476 -178.6417 59.8541 -58.6252 66.6574 -56.0071 -177.1019 -53.7976 -176.4621 62.4431 -167.5057 69.8299 -51.265 -58.0176 -176.8071 64.3184 177.0239 58.2344 -60.6402 60.9252 -57.8642 -176.7388 172.4252 50.6274 -74.2291 -66.7011 171.5011 46.6446 46.0895 -75.7083 159.4352 176.9154 58.4544 -64.1905 58.2908 -60.1701 177.185 -56.7514 -175.2124 62.1427 61.4796 -58.3923 -178.5974 179.5548 59.6829 -60.5222 -65.1277 175.0004 54.7953 -65.9525 174.8457 56.1367 175.6765 56.4747 -62.2343 57.7462 -61.4556 179.8354 1.4318 -175.9132 179.3188 1.9738 -0.1646 178.9136 -178.077 1.0012 -96.1125 84.7187 81.8166 -97.3522 -1.3694 -179.5922 176.1144 -2.1085 -63.8366 57.2232 174.2507 118.8585 -120.0817 -3.0542 -1.2876 179.6092 179.6042 0.501 -55.074 66.0582 -172.5703 123.9891 -114.8788 6.4927 0.0017 -178.6367 178.2812 -0.3571 1.3883 -179.919 -179.4618 -0.7691 101.9099 -138.9394 -22.1315 -76.7308 42.4198 159.2277 0.4355 179.8113 -177.7346 1.6412 1.8541 -175.465 179.9993 2.6802 81.5476 -97.2709 -96.6368 84.5447 -2.029 179.8125 178.5733 0.4148 -56.1447 65.0064 -173.952 123.2209 -115.628 5.4136 -2.7589 178.8837 174.6891 -3.6683 -64.2448 56.697 173.328 118.48 -120.5783 -3.9472 1.2217 -177.7111 179.472 0.5393 1.2865 -179.8061 179.7144 -1.3782 -15.537 100.752 -134.6877 165.5581 -78.153 46.4074 -66.7463 177.0283 55.9076 53.7233 -62.5021 176.3772 167.4017 51.1763 -69.9444 57.9138 -64.4625 176.6811 -61.0119 176.6119 57.7554 -177.1895 60.4343 -58.4222 -172.5492 74.0524 -50.7568 66.6554 -46.743 -171.5521 -46.1274 -159.5258 75.665 -176.9104 64.1523 -58.4681 56.6225 -62.3148 175.0649 -58.3471 -177.2844 60.0953 -61.4947 178.6435 58.3823 -179.6032 60.535 -59.7262 65.0915 -54.7703 -175.0315 65.7996 -56.2708 -174.9011 -57.8588 -179.9291 61.4406 -175.8748 62.0549 -56.5754 -67.3748 176.6635 55.5197 53.2141 -62.7476 176.1086 167.0136 51.0519 -70.0919 58.1049 -64.2155 176.9654 -61.0287 176.6509 57.8318 -177.0976 60.582 -58.2371 -173.2649 73.2718 -51.5186 66.1268 -47.3365 -172.1269 -46.5528 -160.016 75.1936 -176.2268 64.7916 -57.8411 56.7583 -62.2233 175.144 -58.1136 -177.0952 60.2721 60.5664 -59.4455 -177.9217 178.6674 58.6555 -59.8207 -64.9879 175.0002 56.524 -65.1794 176.2771 56.3167 174.3218 55.7784 -64.1821 58.2991 -60.2444 179.7952</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2112</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">2112</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">3484</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2112</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">16280.1754356106</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">184</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 43 out of a maximum of 1050</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="546">0.00117 0.00162 0.00189 0.00218 0.00227 0.00227 0.00230 0.00230 0.00231 0.00231 0.00234 0.00236 0.00237 0.00240 0.00248 0.00251 0.00258 0.00258 0.00258 0.00261 0.00275 0.00284 0.00297 0.00299 0.00301 0.00301 0.00313 0.00332 0.00345 0.00363 0.00375 0.00388 0.00401 0.00416 0.00447 0.00461 0.00493 0.00575 0.00578 0.00646 0.00727 0.00829 0.00932 0.01025 0.01064 0.01127 0.01141 0.01146 0.01167 0.01201 0.01243 0.01264 0.01342 0.01354 0.01429 0.01447 0.01457 0.01471 0.01485 0.01498 0.01525 0.01569 0.01602 0.01640 0.01655 0.01686 0.01717 0.01745 0.01763 0.01855 0.01884 0.01902 0.01915 0.01961 0.01982 0.01998 0.02003 0.02004 0.02016 0.02026 0.02042 0.02056 0.02060 0.02061 0.02067 0.02069 0.02073 0.02080 0.02089 0.02093 0.02101 0.02107 0.02127 0.02131 0.02143 0.02154 0.02182 0.02208 0.02239 0.02352 0.02370 0.02503 0.02692 0.02756 0.02917 0.03159 0.03303 0.03448 0.03526 0.03565 0.03578 0.03594 0.03670 0.03695 0.03722 0.03723 0.03744 0.03789 0.04059 0.04072 0.04485 0.04821 0.04822 0.04835 0.04841 0.04863 0.04868 0.04876 0.04887 0.04903 0.04911 0.04924 0.04943 0.05309 0.05337 0.05367 0.05378 0.05388 0.05390 0.05398 0.05402 0.05418 0.05426 0.05438 0.05442 0.05442 0.05459 0.05468 0.05471 0.05474 0.05476 0.05479 0.05484 0.05484 0.05486 0.05487 0.05488 0.05489 0.05490 0.05490 0.05490 0.05490 0.05491 0.05492 0.05492 0.05494 0.05501 0.05506 0.05508 0.05511 0.05520 0.05524 0.05529 0.05530 0.05530 0.05534 0.05539 0.05540 0.05543 0.05574 0.05577 0.05622 0.05629 0.05659 0.05677 0.05693 0.05713 0.05718 0.05723 0.05752 0.05755 0.05874 0.05919 0.13382 0.14704 0.14817 0.15159 0.15390 0.15508 0.15794 0.15918 0.15952 0.15956 0.15986 0.15988 0.15990 0.15990 0.15991 0.15995 0.15997 0.15998 0.15999 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 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16002 0.16003 0.16004 0.16005 0.16005 0.16010 0.16012 0.16014 0.16016 0.16019 0.16022 0.16027 0.16031 0.16036 0.16039 0.16050 0.16070 0.16080 0.16081 0.16103 0.16105 0.16117 0.16127 0.16155 0.16187 0.16265 0.16395 0.16551 0.16574 0.16939 0.16955 0.17015 0.17126 0.17282 0.17429 0.17487 0.17892 0.18253 0.18312 0.18326 0.18334 0.18343 0.18451 0.18546 0.18672 0.18803 0.18937 0.19032 0.19264 0.19592 0.22400 0.22427 0.22695 0.22713 0.22728 0.22764 0.22772 0.23116 0.23322 0.23461 0.23490 0.23492 0.23501 0.23571 0.23607 0.23743 0.23988 0.24222 0.24307 0.24380 0.24438 0.24484 0.24586 0.24636 0.24718 0.24734 0.24904 0.24926 0.24951 0.24971 0.24999 0.25000 0.25003 0.25005 0.25017 0.25076 0.25119 0.25137 0.25219 0.25242 0.25365 0.25563 0.25601 0.25778 0.25959 0.26026 0.26125 0.26150 0.26275 0.26334 0.26464 0.26516 0.26527 0.26738 0.26752 0.26961 0.27033 0.27207 0.27276 0.27608 0.27724 0.28018 0.28164 0.28224 0.28275 0.28279 0.28334 0.28388 0.28417 0.28447 0.28474 0.28499 0.28526 0.28601 0.28645 0.28661 0.28664 0.28676 0.28889 0.28936 0.28969 0.29077 0.29165 0.29204 0.29299 0.29511 0.29555 0.29674 0.29978 0.30094 0.30303 0.30311 0.30704 0.30988 0.31492 0.32041 0.32236 0.32246 0.32265 0.32281 0.32287 0.32299 0.32300 0.32308 0.32312 0.32317 0.32325 0.32337 0.32355 0.32356 0.32364 0.32379 0.32396 0.32401 0.32410 0.32420 0.32439 0.32466 0.32470 0.32477 0.32480 0.32483 0.32492 0.32509 0.32517 0.32521 0.32524 0.32527 0.32540 0.32547 0.32551 0.32562 0.32569 0.32575 0.32575 0.32577 0.32580 0.32582 0.32587 0.32592 0.32593 0.32593 0.32594 0.32595 0.32596 0.32598 0.32600 0.32601 0.32602 0.32609 0.32610 0.32612 0.32613 0.32614 0.32618 0.32619 0.32622 0.32631 0.32635 0.32647 0.32648 0.32653 0.32660 0.32666 0.32678 0.32695 0.32715 0.32762 0.32809 0.32891 0.33276 0.34607 0.34717 0.34746 0.34814 0.34961 0.35266 0.35320 0.35335 0.35524 0.35756 0.35761 0.35772 0.35785 0.35852 0.35854 0.35864 0.35892 0.36189 0.36234 0.36261 0.36334 0.36538 0.36923 0.37100 0.37381 0.37641 0.38345 0.38782 0.38840 0.39049 0.39226 0.39382 0.39657 0.39860 0.40212 0.40251 0.40409 0.40794 0.41147 0.41253 0.41641 0.42044 0.42115 0.42371 0.42707 0.42932 0.42987 0.43452 0.44153 0.44245 0.44273 0.44291 0.44358 0.44670 0.44719 0.44756 0.45159 0.45191 0.45214 0.45679 0.46124 0.46159 0.46240 0.46335 0.46386 0.46421 0.46534 0.49046 0.55342</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.20255890e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="1040">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="1040">2.62276 2.94599 3.25758 2.67281 2.05046 2.62276 2.05046 2.94597 3.25757 2.62334 2.94593 3.25643 2.67166 2.05042 2.62334 2.05042 2.94591 3.25641 2.62276 2.94600 3.25756 2.67281 2.05046 2.62276 2.05046 2.94598 3.25757 2.62333 2.94593 3.25644 2.67167 2.05042 2.62332 2.05042 2.94593 3.25645 2.97212 2.97212 2.66028 2.65446 2.63326 2.87954 2.63901 2.87861 2.63808 2.05569 2.63260 2.05628 2.86912 2.65444 2.66024 2.63900 2.87859 2.63327 2.87952 2.63262 2.05628 2.63807 2.05569 2.86912 2.89820 2.07478 2.89846 2.06802 2.06961 2.06900 2.06766 2.06976 2.07070 2.07407 2.89838 2.89849 2.06973 2.07077 2.06749 2.06903 2.06802 2.06973 2.90010 2.90007 2.07387 2.07044 2.06752 2.06959 2.07046 2.06957 2.06751 2.89818 2.07479 2.89849 2.06802 2.06961 2.06900 2.06765 2.06976 2.07071 2.07408 2.89839 2.89848 2.06973 2.07077 2.06750 2.06903 2.06802 2.06973 2.07387 2.90012 2.90006 2.07044 2.06752 2.06959 2.07046 2.06957 2.06751 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-3.13930 3.13905 -0.00106 -1.83664 1.28107 1.30833 -1.85715 -0.00461 3.13941 3.13129 -0.00788 -1.90960 0.13528 2.17883 1.23775 -3.00056 -0.95700 -0.00413 3.13973 3.13598 -0.00334 0.14725 2.19177 -1.89578 -2.99285 -0.94834 1.24730 0.00138 -3.13987 3.14056 -0.00070 0.00304 -3.13889 -3.14080 0.00045 1.08988 3.14156 -1.09005 -2.05137 0.00032 2.05189 0.00080 -3.13934 3.13906 -0.00108 0.00345 -3.13249 -3.13482 0.01244 1.30859 -1.85684 -1.83636 1.28140 -0.00411 3.13973 3.13604 -0.00331 0.14731 2.19183 -1.89571 -2.99282 -0.94830 1.24735 -0.00460 3.13941 3.13137 -0.00781 -1.90931 0.13558 2.17915 1.23797 -3.00033 -0.95675 0.00303 -3.13880 -3.14079 0.00056 0.00138 -3.13997 3.14057 -0.00079 -0.00016 2.05139 -2.05188 3.14118 -1.09045 1.08947 -0.95170 -3.04772 1.14929 1.10620 -0.98983 -3.07600 3.13782 1.04180 -1.04437 1.01201 -1.08280 3.10764 -1.03984 -3.13466 1.05578 -3.06658 1.12179 -0.97095 3.11053 1.01587 -1.07996 1.05619 -1.03847 -3.13430 -0.96988 -3.06454 1.12281 -3.04875 1.14794 -0.95257 1.03997 -1.04652 3.13616 -0.99106 -3.07756 1.10513 -1.11959 3.07613 0.97432 3.11676 1.02929 -1.07251 1.06570 -1.02177 -3.12358 1.11941 -0.97448 -3.07642 -1.06600 3.12329 1.02136 -3.11706 1.07224 -1.02970 -0.95171 -3.04773 1.14926 1.10618 -0.98985 -3.07604 3.13781 1.04178 -1.04441 1.01200 -1.08281 3.10763 -1.03985 -3.13466 1.05578 -3.06660 1.12178 -0.97097 3.11053 1.01585 -1.07998 1.05620 -1.03848 -3.13430 -0.96986 -3.06454 1.12282 -3.04872 1.14799 -0.95253 1.04004 -1.04643 3.13623 -0.99101 -3.07748 1.10518 1.11936 -0.97451 -3.07646 -3.11713 1.07218 -1.02977 -1.06608 3.12324 1.02129 -1.11966 3.07608 0.97428 3.11666 1.02921 -1.07259 1.06559 -1.02186 -3.12366</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000002 0.001343 0.000336</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.014975e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 25 26 27 27 28 28 29 29 30 30 31 31 32 35 35 36 36 37 37 38 38 39 39 40 43 43 43 44 44 44 46 46 46 47 47 47 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 56 56 56 58 58 58 59 59 59 61 61 61 62 62 62 63 63 63 65 65 65 66 66 66 67 67 67 68 68 69 69 70 70 71 71 72 75 75 75 76 76 77 77 78 78 79 79 80 83 83 83 85 85 85 86 86 86 87 87 87 88 88 88 90 90 90 91 91 91 92 92 92 94 94 94 95 95 95 97 97 97 98 98 98 99 99 99 100 100 100 102 102 102 103 103 103 105 105 105 106 106 106</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">2 25 112 3 17 4 18 108 112 6 108 111 7 19 8 20 26 111 10 26 110 11 21 12 22 107 110 14 107 109 15 23 16 24 25 109 27 35 28 29 30 47 31 43 32 33 32 34 51 36 37 38 55 39 59 40 41 40 42 63 44 45 46 182 183 184 179 180 181 48 49 50 173 174 175 176 177 178 52 53 54 167 168 169 170 171 172 56 57 58 131 132 133 128 129 130 60 61 62 146 147 148 119 120 121 64 65 66 116 117 118 113 114 115 68 69 107 70 87 71 83 72 73 72 74 91 76 77 108 78 95 79 99 80 81 80 82 103 84 85 86 134 135 136 137 138 139 88 89 90 125 126 127 122 123 124 92 93 94 143 144 145 140 141 142 96 97 98 158 159 160 155 156 157 100 101 102 152 153 154 149 150 151 104 105 106 164 165 166 161 162 163</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="192">1.3879 1.5589 1.7238 1.4144 1.0851 1.3879 1.0851 1.5589 1.7238 1.3882 1.5589 1.7232 1.4138 1.085 1.3882 1.085 1.5589 1.7232 1.3879 1.559 1.7238 1.4144 1.0851 1.3879 1.0851 1.5589 1.7238 1.3882 1.5589 1.7232 1.4138 1.085 1.3882 1.085 1.5589 1.7232 1.5728 1.5728 1.4078 1.4047 1.3935 1.5238 1.3965 1.5233 1.396 1.0878 1.3931 1.0881 1.5183 1.4047 1.4077 1.3965 1.5233 1.3935 1.5238 1.3931 1.0881 1.396 1.0878 1.5183 1.5337 1.0979 1.5338 1.0943 1.0952 1.0949 1.0942 1.0953 1.0958 1.0975 1.5338 1.5338 1.0953 1.0958 1.0941 1.0949 1.0943 1.0953 1.5347 1.5347 1.0974 1.0956 1.0941 1.0952 1.0956 1.0952 1.0941 1.5337 1.0979 1.5338 1.0944 1.0952 1.0949 1.0942 1.0953 1.0958 1.0976 1.5338 1.5338 1.0953 1.0958 1.0941 1.0949 1.0943 1.0953 1.0974 1.5347 1.5346 1.0956 1.0941 1.0952 1.0956 1.0952 1.0941 1.4077 1.4047 1.5728 1.3935 1.5238 1.3965 1.5233 1.396 1.0878 1.3931 1.0881 1.5183 1.4047 1.4077 1.5728 1.3965 1.5233 1.3935 1.5238 1.3931 1.0881 1.396 1.0878 1.5183 1.0979 1.5337 1.5338 1.0944 1.0949 1.0952 1.0942 1.0958 1.0953 1.5338 1.0976 1.5338 1.0953 1.0941 1.0958 1.0949 1.0953 1.0943 1.5347 1.0974 1.5346 1.0956 1.0952 1.0941 1.0956 1.0941 1.0952 1.0979 1.5337 1.5338 1.0944 1.0949 1.0952 1.0942 1.0958 1.0953 1.5338 1.0976 1.5338 1.0953 1.0941 1.0958 1.0949 1.0953 1.0943 1.0974 1.5347 1.5347 1.0956 1.0941 1.0952 1.0956 1.0952 1.0941</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="352">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="352">2 2 25 1 1 3 2 2 4 3 3 108 6 6 108 5 5 7 6 6 8 7 7 26 10 10 26 9 9 11 10 10 12 11 11 107 14 14 107 13 13 15 14 14 16 15 15 25 1 1 16 8 8 9 25 25 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31 26 26 36 35 35 38 35 35 39 36 36 40 37 37 40 38 38 39 29 29 29 44 44 45 43 43 43 182 182 183 43 43 43 179 179 180 28 28 28 48 48 49 47 47 47 173 173 174 47 47 47 176 176 177 32 32 32 52 52 53 51 51 51 167 167 168 51 51 51 170 170 171 36 36 36 56 56 57 55 55 55 131 131 132 55 55 55 128 128 129 37 37 37 60 60 61 59 59 59 146 146 147 59 59 59 119 119 120 40 40 40 64 64 65 63 63 63 116 116 117 63 63 63 113 113 114 68 68 69 67 67 70 67 67 71 68 68 72 69 69 72 70 70 71 76 76 77 75 75 78 75 75 79 76 76 80 77 77 80 78 78 79 69 69 69 84 84 85 83 83 83 134 134 135 83 83 83 137 137 138 68 68 68 88 88 89 87 87 87 125 125 126 87 87 87 122 122 123 72 72 72 92 92 93 91 91 91 143 143 144 91 91 91 140 140 141 76 76 76 96 96 97 95 95 95 158 158 159 95 95 95 155 155 156 77 77 77 100 100 101 99 99 99 152 152 153 99 99 99 149 149 150 80 80 80 104 104 105 103 103 103 164 164 165 103 103 103 161 161 162 12 12 13 4 4 5 13 9 5 1</array>
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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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4.75295 4.75716 4.76603 4.76737 4.77240 4.78039 4.82896 4.83341 4.83420 4.83580 4.83712 4.83777 4.87676 4.87761 4.88145 4.88559 4.88775 4.89166 4.90958 4.93601 4.93797 4.94746 5.00435 5.00776 5.01102 5.01570</array>
                  <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">0.0172 0.0523 -0.1272</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1386</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-526.4075 -524.2129 -532.5130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0129 -0.0878 -0.6263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3036 3.4982 -4.8018 -0.0129 -0.0878 -0.6263</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.1285 -12.9450 -4.7016 -0.3992 11.6783 8.0941 -0.2420 2.6531 32.9054 -0.9879</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-69762.3403 -67258.9537 -12152.6624 19.7773 -5.9141 -17.9402 -109.0972 0.6291 -13.9033 -21509.8271 -13737.2780 -13258.7904 19.8025 0.6108 -1.0942</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.264626"
                                 y3="3.182554"
                                 z3="0.102516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.707256"
                                 y3="4.294458"
                                 z3="-0.513352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.707134"
                                 y3="4.294507"
                                 z3="-0.513355">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.26457"
                                 y3="3.182628"
                                 z3="0.102489">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.159811"
                                 y3="1.264576"
                                 z3="0.308318">
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.323913"
                                 y3="0.706957"
                                 z3="0.81925">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.323932"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.264608"
                                 y3="-3.182508"
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                           </atom>
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                                 x3="-0.707183"
                                 y3="-4.29434"
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                              </property>
                           </atom>
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                                 x3="-1.264592"
                                 y3="-3.182548"
                                 z3="0.102434">
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                           </atom>
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                                 x3="-3.159831"
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                           </atom>
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                                 id="a14"
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                           </atom>
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                                 id="a20"
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                                 y3="-1.318081"
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                                 id="a21"
                                 x3="1.318572"
                                 y3="-5.065896"
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                                 id="a22"
                                 x3="-1.318547"
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                                 id="a23"
                                 x3="-5.139744"
                                 y3="-1.318177"
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                                 id="a24"
                                 x3="-5.139808"
                                 y3="1.318092"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="-2.765191"
                                 y3="2.767256"
                                 z3="0.180952">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a26"
                                 x3="2.765174"
                                 y3="-2.767174"
                                 z3="0.180809">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-3.890216"
                                 y3="3.863265"
                                 z3="0.098963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.648416"
                                 y3="4.011862"
                                 z3="-1.077828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.147894"
                                 y3="4.697126"
                                 z3="1.199598">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-5.647106"
                                 y3="4.982113"
                                 z3="-1.132247">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-5.152881"
                                 y3="5.66251"
                                 z3="1.108752">
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                                 id="a32"
                                 x3="-5.914172"
                                 y3="5.819137"
                                 z3="-0.047392">
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                                 x3="-6.23189"
                                 y3="5.092039"
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                                 id="a35"
                                 x3="3.890212"
                                 y3="-3.863167"
                                 z3="0.098871">
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                                 id="a36"
                                 x3="4.148326"
                                 y3="-4.69654"
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                                 id="a37"
                                 x3="4.648007"
                                 y3="-4.012162"
                                 z3="-1.078106">
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                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.153358"
                                 y3="-5.661877"
                                 z3="1.108974">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a39"
                                 x3="5.646739"
                                 y3="-4.98238"
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                                 id="a40"
                                 x3="5.914253"
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.forces">
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001912815 -0.008536299 -0.005362023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003403248 0.004924927 -0.000967791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025823 0.000649829 0.000371858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003730422 -0.008260129 -0.001709876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006379685 0.003093945 0.005094195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008394810 0.000375662 -0.000893847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002925337 0.002460707 -0.002828515</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004502152 0.009930498 -0.002796511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003276946 0.001731779 0.010834562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003852489 -0.010216935 -0.002660773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008389615 0.006169560 0.000339048</array>
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                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060410538</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008330768</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
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                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4647.92795637</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3821669S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-01-29T01:02:25.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="184">C C C C C C C C C C C C C C C C H H H H H H H H B B C C C C C C H H C C C C C C H H C C H C C H C C C C C H C C H C C H C C C H C C C C C C C C H H C C C C C C H H C H C C C C H C C C H C C H C C C C H C C H C C B B S S S S H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.91815 2.92102 2.92109 2.92256 2.92346 2.92649 2.93093 2.93465 2.93825 2.94710 2.95114 2.95240 2.95248 2.97595 2.97705 2.98073 2.98283 2.98602 2.98616 2.98623 2.98637 2.98995 2.99024 2.99127 2.99283 2.99342 2.99532 2.99593 2.99630 2.99937 2.99971 3.00045 3.00095 3.00169 3.00309 3.00352 3.00419 3.00479 3.00540 3.00591 3.00746 3.00905 3.00981 3.01171 3.01255 3.02078 3.02102 3.02214 3.02289 3.02726 3.02910 3.02978 3.03112 3.03204 3.03635 3.03761 3.03941 3.04158 3.04776 3.05075 3.07461 3.07790 3.08552 3.09005 3.09125 3.09624 3.09772 3.10520 3.10659 3.12866 3.13032 3.13074 3.13176 3.13983 3.14259 3.14774 3.15395 3.16410 3.17227 3.17384 3.17842 3.21848 3.22199 3.22404 3.22553 3.26900 3.27293 3.27385 3.28001 3.34637 3.35175 3.35387 3.35831 3.36367 3.36530 3.36579 3.36799 3.38081 3.38225 3.38266 3.38342 3.38364 3.38412 3.38420 3.38484 3.38948 3.39256 3.39385 3.39590 3.39862 3.39928 3.39932 3.40122 3.40294 3.40497 3.40781 3.40995 3.41581 3.41603 3.42950 3.43047 3.43762 3.44670 3.44865 3.45129 3.48585 3.48617 3.48665 3.48763 3.49794 3.49963 3.50060 3.50554 3.50587 3.51069 3.51553 3.51993 3.54705 3.54949 3.55017 3.55379 3.55394 3.55522 3.55915 3.56009 3.57040 3.57551 3.57721 3.57755 3.58327 3.58724 3.59225 3.59634 3.59847 3.60021 3.60029 3.60333 3.60743 3.60786 3.60810 3.60872 3.61696 3.61949 3.62042 3.62183 3.62365 3.62513 3.62596 3.62805 3.63152 3.63166 3.63374 3.63651 3.64171 3.64299 3.66276 3.66316 3.66427 3.66502 3.66517 3.66652 3.68770 3.69199 3.69421 3.69575 3.70999 3.71212 3.71220 3.71553 3.77983 3.79180 3.79418 3.82045 3.83271 3.83501 3.83684 3.83689 3.93795 3.96383 3.96580 3.98727 4.10346 4.13436 4.13694 4.18258 4.50269 4.50545 4.51388 4.51595 4.52062 4.53760 4.53858 4.54661 4.55433 4.55948 4.55994 4.56950 4.59087 4.59239 4.59344 4.59852 4.60588 4.61381 4.61555 4.61675 4.61899 4.62190 4.62562 4.62934 4.63399 4.63756 4.63850 4.63858 4.64123 4.64231 4.64542 4.65768 4.66204 4.66369 4.67116 4.67148 4.68341 4.68556 4.68574 4.68621 4.69164 4.69368 4.69922 4.70065 4.70206 4.70385 4.70624 4.70920 4.71267 4.71510 4.72189 4.73099 4.75219 4.75870 4.76875 4.77443 4.84373 4.84439 4.84703 4.84918 4.85494 4.86010 4.86112 4.86811 4.87139 4.87344 4.87589 4.87751 4.87971 4.88611 4.89269 4.89777 5.01126 5.02077 5.02102 5.02619</array>
                     <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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="184">C C C C C C C C C C C C C C C C H H H H H H H H B B C C C C C C H H C C C C C C H H C C H C C H C C C C C H C C H C C H C C C H C C C C C C C C H H C C C C C C H H C H C C C C H C C C H C C H C C C C H C C H C C B B S S S S H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="184">-0.407292 -0.038569 -0.038815 -0.407581 -0.303541 -0.180043 -0.180035 -0.303564 -0.407445 -0.038836 -0.038763 -0.407544 -0.303635 -0.180045 -0.179878 -0.303671 0.159118 0.159114 0.159539 0.159542 0.159116 0.159112 0.159541 0.159538 0.132027 0.131987 -0.601019 -0.271597 -0.289343 -0.164297 -0.254171 0.514516 0.125974 0.127545 -0.601085 -0.289194 -0.271226 -0.254112 -0.164168 0.514201 0.127537 0.125960 0.408140 -0.399499 0.122044 -0.586706 0.496733 0.124797 -0.635569 -0.367492 0.275540 -0.531655 -0.535609 0.130894 0.407990 -0.399433 0.122049 -0.586684 0.496505 0.124800 -0.635622 -0.367430 0.275469 0.130894 -0.531716 -0.535555 -0.601041 -0.271285 -0.289177 -0.164250 -0.254074 0.514173 0.125974 0.127541 -0.601027 -0.289252 -0.270906 -0.253974 -0.164215 0.514133 0.127539 0.125965 0.408053 0.122041 -0.399436 -0.586707 0.496527 -0.635643 0.124803 -0.367473 0.275527 -0.531707 0.130895 -0.535556 0.407871 0.122044 -0.399484 -0.586588 0.496405 -0.635752 0.124801 -0.367407 0.275463 0.130893 -0.535589 -0.531682 0.131979 0.131860 -0.014045 0.103550 -0.014335 0.103430 0.152843 0.150779 0.156950 0.152854 0.157024 0.150855 0.151483 0.152668 0.147740 0.151478 0.147752 0.152663 0.144193 0.161180 0.153054 0.160840 0.145257 0.153679 0.153034 0.148537 0.152365 0.153037 0.152365 0.148540 0.160832 0.153676 0.145260 0.152844 0.156950 0.150780 0.152853 0.150855 0.157023 0.144200 0.153063 0.161182 0.151482 0.147745 0.152669 0.144194 0.161195 0.153061 0.160835 0.153679 0.145259 0.153031 0.152364 0.148540 0.152836 0.150860 0.157024 0.152861 0.156950 0.150775 0.152837 0.157024 0.150862 0.152862 0.150776 0.156949 0.144204 0.153048 0.161162 0.151477 0.152669 0.147753 0.160821 0.145265 0.153667 0.153033 0.148543 0.152359</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 0.0003 -0.0588</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0588</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-523.2749 -522.7276 -532.9641</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0014 0.0038 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0473 3.5946 -6.6419 -0.0014 0.0038 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0344 0.0249 0.2813 -0.0328 0.0133 -10.9103 0.0240 -0.0088 40.9244 0.0101</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-70440.3907 -67183.4045 -11235.5303 0.1415 0.2599 -0.4129 0.0158 0.0048 0.0203 -21500.9531 -13537.9235 -13095.1919 -0.0182 -0.0411 0.0753</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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size="1770">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="320">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="320">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-4647.9279564</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.857E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.046E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.6715762,2.2662731,-4.9378493,0.0164456,-0.0437682,0.0024311</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C76H100B4S4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000109 0.0001971 -0.0231166</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.097271"
                        y3="1.38301176"
                        z3="0.107336">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003975 0.000002856 0.000000057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002168 -0.000005877 0.000000220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001586 0.000006573 -0.000002071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004173 -0.000005931 0.000001892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002522 0.000001310 0.000002341</array>
                     </property>
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a177"
                        x3="-3.282426"
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                        z3="-3.391151">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a178"
                        x3="-4.980497"
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                        z3="-3.870251">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a179"
                        x3="-1.701373"
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                        z3="1.825584">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a180"
                        x3="-1.78556"
                        y3="5.604454"
                        z3="3.583982">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a181"
                        x3="-2.939017"
                        y3="6.675248"
                        z3="2.766564">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
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                        id="a182"
                        x3="-4.913931"
                        y3="3.502204"
                        z3="3.571845">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a183"
                        x3="-4.844254"
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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               <bondArray/>
               <formula concise="C76H100B4S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1084.3172000000013</scalar>
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               <formula convention="iupac:inchi" inline="InChI=1/76C.4B.4S.100H">
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id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;27;28;29;30;31;32;35;36;37;38;39;40;43;44;46;47;49;50;51;52;53;55;56;58;59;61;62;63;65;66;67;68;69;70;71;72;75;76;77;78;79;80;83;85;86;87;88;90;91;92;94;95;97;98;99;100;102;103;105;106;25;26;107;108;109;110;111;112;17;18;19;20;21;22;23;24;33;34;41;42;45;48;54;57;60;64;73;74;81;82;84;89;93;96;101;104;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184/rA:184nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0B0B0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0C0H0C0C0H0C0C0C0C0C0H0C0C0H0C0C0H0C0C0C0H0C0C0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0C0C0C0C0H0C0C0C0H0C0C0H0C0C0C0C0H0C0C0H0C0C0B0B0S0S0S0S0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2646,3.1826,.1025;-.7073,4.2945,-.5134;.7071,4.2945,-.5134;1.2646,3.1826,.1025;3.1598,1.2646,.3083;4.3239,.707,.8193;4.3239,-.7068,.8192;3.1598,-1.2644,.3083;1.2646,-3.1825,.1024;.7072,-4.2943,-.5136;-.7072,-4.2943,-.5136;-1.2646,-3.1825,.1024;-3.1598,-1.2645,.3084;-4.324,-.7069,.8192;-4.324,.7069,.8192;-3.1599,1.2645,.3084;-1.3187,5.0661,-.9696;1.3185,5.0662,-.9696;5.1396,1.3182,1.1911;5.1397,-1.3181,1.191;1.3186,-5.0659,-.97;-1.3185,-5.0659,-.9699;-5.1397,-1.3182,1.191;-5.1398,1.3181,1.191;-2.7652,2.7673,.181;2.7652,-2.7672,.1808;-3.8902,3.8633,.099;-4.6484,4.0119,-1.0778;-4.1479,4.6971,1.1996;-5.6471,4.9821,-1.1322;-5.1529,5.6625,1.1088;-5.9142,5.8191,-.0474;-6.2319,5.092,-2.0429;-5.3537,6.3111,1.959;3.8902,-3.8632,.0989;4.1483,-4.6965,1.1998;4.648,-4.0122,-1.0781;5.1534,-5.6619,1.109;5.6467,-4.9824,-1.1325;5.9143,-5.8189,-.0474;5.3546,-6.3101,1.9595;6.2312,-5.0926,-2.0433;-3.3425,4.5526,2.4844;-4.2359,4.3493,3.7143;-2.7245,3.6496,2.3942;-2.3841,5.7347,2.676;-4.3799,3.1275,-2.2893;-3.4725,2.5441,-2.0866;-5.5178,2.1236,-2.5125;-4.0987,3.9462,-3.5554;-7.0043,6.8732,-.1225;-6.708,7.9165,-1.2083;-8.3876,6.2413,-.3284;-7.0178,7.3941,.8434;3.3431,-4.5515,2.4847;4.2368,-4.3485,3.7145;2.7255,-3.6484,2.3944;2.3845,-5.7334,2.6765;4.379,-3.1281,-2.2897;3.4714,-2.5452,-2.0871;5.5166,-2.1238,-2.513;4.0983,-3.9471,-3.5558;7.0044,-6.8731,-.1225;7.0185,-7.3931,.8438;6.707,-7.9172,-1.2073;8.3875,-6.2415,-.33;-3.8903,-3.8632,.0991;-4.6483,-4.012,-1.0778;-4.1482,-4.6966,1.2;-5.6471,-4.9821,-1.132;-5.1534,-5.6619,1.1093;-5.9145,-5.8187,-.047;-6.2318,-5.0922,-2.0428;-5.3544,-6.3102,1.9597;3.8903,3.8632,.0989;4.1486,4.6964,1.1999;4.6479,4.0122,-1.0781;5.1538,5.6615,1.1091;5.6469,4.9822,-1.1325;5.9146,5.8186,-.0473;5.3552,6.3097,1.9596;6.2312,5.0925,-2.0434;-3.3428,-4.5519,2.4847;-2.7249,-3.6488,2.3944;-4.2362,-4.3487,3.7147;-2.3843,-5.7339,2.6763;-4.3794,-3.1279,-2.2894;-5.517,-2.1239,-2.5129;-3.4719,-2.5448,-2.0867;-4.0983,-3.9471,-3.5553;-7.0048,-6.8727,-.122;-6.7077,-7.9167,-1.2069;-7.0188,-7.3929,.8442;-8.3879,-6.241,-.3291;3.3435,4.5514,2.4849;2.7256,3.6484,2.3945;4.2372,4.3479,3.7145;2.3851,5.7334,2.677;4.3786,3.1283,-2.2898;5.516,2.1239,-2.5134;3.471,2.5455,-2.0871;4.0978,3.9476,-3.5557;7.0051,6.8724,-.1223;7.0191,7.3927,.8438;8.3881,6.2403,-.3292;6.7085,7.9164,-1.2074;-2.7651,-2.7672,.181;2.7651,2.7673,.1809;-2.0988,0,-.1863;0,-2.178,.7051;2.0988,.0001,-.1865;0,2.178,.7051;8.4434,-5.7258,-1.2951;9.1686,-7.0091,-.3158;8.6078,-5.5104,.4535;6.7047,-7.4598,-2.2029;5.7287,-8.3809,-1.0495;7.4675,-8.7052,-1.2034;3.8172,-3.2864,-4.3824;3.2824,-4.6577,-3.3914;4.9803,-4.515,-3.8706;-3.8173,-3.2865,-4.382;-4.9802,-4.5152,-3.8701;-3.2822,-4.6574,-3.3908;-5.2971,-1.4742,-3.3668;-5.6573,-1.4922,-1.6307;-6.4611,-2.6423,-2.7147;1.7016,-5.8213,1.8262;1.7861,-5.6029,3.5846;2.9391,-6.6741,2.7671;4.9151,-3.5017,3.5719;4.8447,-5.2359,3.9201;3.6252,-4.1533,4.6014;-4.9144,-3.5018,3.5722;-3.6244,-4.1536,4.6015;-4.8442,-5.236,3.9204;-1.7016,-5.8218,1.8258;-2.939,-6.6745,2.7669;-1.7856,-5.6035,3.5842;-8.444,-5.7252,-1.2941;-8.608,-5.5099,.4546;-9.169,-7.0085,-.3148;-6.7056,-7.4593,-2.2025;-7.4683,-8.7047,-1.203;-5.7295,-8.3806,-1.0494;5.2966,-1.4741,-3.3669;6.4607,-2.6421,-2.7146;5.6566,-1.4922,-1.6307;3.8165,3.2871,-4.3823;4.9799,4.5153,-3.8706;3.282,4.6583,-3.3911;5.2958,1.4744,-3.3674;5.6561,1.4921,-1.6313;6.4602,2.6421,-2.7152;1.7023,5.8217,1.8266;2.94,6.6739,2.7677;1.7867,5.6029,3.585;4.9153,3.5009,3.5717;3.6257,4.1528,4.6015;4.8454,5.2352,3.9202;6.7065,7.4589,-2.203;7.4692,8.7042,-1.2033;5.7303,8.3805,-1.0502;8.4441,5.7243,-1.2941;8.6079,5.5093,.4547;9.1694,7.0076,-.3149;-6.7066,7.4585,-2.2036;-5.7295,8.3804,-1.0518;-7.4685,8.7046,-1.2043;-8.4442,5.7248,-1.293;-9.1687,7.0089,-.3142;-8.6073,5.5109,.456;-5.2982,1.4737,-3.3662;-6.4618,2.6423,-2.7143;-5.6582,1.4923,-1.63;-3.818,3.2853,-4.382;-3.2824,4.6564,-3.3912;-4.9805,4.5145,-3.8703;-1.7014,5.8227,1.8256;-1.7856,5.6045,3.584;-2.939,6.6752,2.7666;-4.9139,3.5022,3.5718;-4.8443,5.2366,3.9197;-3.6243,4.1546,4.6012;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">optfreq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 25 26 27 27 28 28 29 29 30 30 31 31 32 35 35 36 36 37 37 38 38 39 39 40 43 43 43 44 44 44 46 46 46 47 47 47 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 56 56 56 58 58 58 59 59 59 61 61 61 62 62 62 63 63 63 65 65 65 66 66 66 67 67 67 68 68 69 69 70 70 71 71 72 75 75 75 76 76 77 77 78 78 79 79 80 83 83 83 85 85 85 86 86 86 87 87 87 88 88 88 90 90 90 91 91 91 92 92 92 94 94 94 95 95 95 97 97 97 98 98 98 99 99 99 100 100 100 102 102 102 103 103 103 105 105 105 106 106 106</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">2 25 112 3 17 4 18 108 112 6 108 111 7 19 8 20 26 111 10 26 110 11 21 12 22 107 110 14 107 109 15 23 16 24 25 109 27 35 28 29 30 47 31 43 32 33 32 34 51 36 37 38 55 39 59 40 41 40 42 63 44 45 46 182 183 184 179 180 181 48 49 50 173 174 175 176 177 178 52 53 54 167 168 169 170 171 172 56 57 58 131 132 133 128 129 130 60 61 62 146 147 148 119 120 121 64 65 66 116 117 118 113 114 115 68 69 107 70 87 71 83 72 73 72 74 91 76 77 108 78 95 79 99 80 81 80 82 103 84 85 86 134 135 136 137 138 139 88 89 90 125 126 127 122 123 124 92 93 94 143 144 145 140 141 142 96 97 98 158 159 160 155 156 157 100 101 102 152 153 154 149 150 151 104 105 106 164 165 166 161 162 163</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="192">1.3879 1.5589 1.7238 1.4144 1.0851 1.3879 1.0851 1.5589 1.7238 1.3882 1.5589 1.7232 1.4138 1.085 1.3882 1.085 1.5589 1.7232 1.3879 1.559 1.7238 1.4144 1.0851 1.3879 1.0851 1.5589 1.7238 1.3882 1.5589 1.7232 1.4138 1.085 1.3882 1.085 1.5589 1.7232 1.5728 1.5728 1.4078 1.4047 1.3935 1.5238 1.3965 1.5233 1.396 1.0878 1.3931 1.0881 1.5183 1.4047 1.4077 1.3965 1.5233 1.3935 1.5238 1.3931 1.0881 1.396 1.0878 1.5183 1.5337 1.0979 1.5338 1.0943 1.0952 1.0949 1.0942 1.0953 1.0958 1.0975 1.5338 1.5338 1.0953 1.0958 1.0941 1.0949 1.0943 1.0953 1.5347 1.5347 1.0974 1.0956 1.0941 1.0952 1.0956 1.0952 1.0941 1.5337 1.0979 1.5338 1.0944 1.0952 1.0949 1.0942 1.0953 1.0958 1.0976 1.5338 1.5338 1.0953 1.0958 1.0941 1.0949 1.0943 1.0953 1.0974 1.5347 1.5346 1.0956 1.0941 1.0952 1.0956 1.0952 1.0941 1.4077 1.4047 1.5728 1.3935 1.5238 1.3965 1.5233 1.396 1.0878 1.3931 1.0881 1.5183 1.4047 1.4077 1.5728 1.3965 1.5233 1.3935 1.5238 1.3931 1.0881 1.396 1.0878 1.5183 1.0979 1.5337 1.5338 1.0944 1.0949 1.0952 1.0942 1.0958 1.0953 1.5338 1.0976 1.5338 1.0953 1.0941 1.0958 1.0949 1.0953 1.0943 1.5347 1.0974 1.5346 1.0956 1.0952 1.0941 1.0956 1.0941 1.0952 1.0979 1.5337 1.5338 1.0944 1.0949 1.0952 1.0942 1.0958 1.0953 1.5338 1.0976 1.5338 1.0953 1.0941 1.0958 1.0949 1.0953 1.0943 1.0974 1.5347 1.5347 1.0956 1.0941 1.0952 1.0956 1.0952 1.0941</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="352">2 2 25 1 1 3 2 2 4 3 3 108 6 6 108 5 5 7 6 6 8 7 7 26 10 10 26 9 9 11 10 10 12 11 11 107 14 14 107 13 13 15 14 14 16 15 15 25 1 1 16 8 8 9 25 25 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31 26 26 36 35 35 38 35 35 39 36 36 40 37 37 40 38 38 39 29 29 29 44 44 45 43 43 43 182 182 183 43 43 43 179 179 180 28 28 28 48 48 49 47 47 47 173 173 174 47 47 47 176 176 177 32 32 32 52 52 53 51 51 51 167 167 168 51 51 51 170 170 171 36 36 36 56 56 57 55 55 55 131 131 132 55 55 55 128 128 129 37 37 37 60 60 61 59 59 59 146 146 147 59 59 59 119 119 120 40 40 40 64 64 65 63 63 63 116 116 117 63 63 63 113 113 114 68 68 69 67 67 70 67 67 71 68 68 72 69 69 72 70 70 71 76 76 77 75 75 78 75 75 79 76 76 80 77 77 80 78 78 79 69 69 69 84 84 85 83 83 83 134 134 135 83 83 83 137 137 138 68 68 68 88 88 89 87 87 87 125 125 126 87 87 87 122 122 123 72 72 72 92 92 93 91 91 91 143 143 144 91 91 91 140 140 141 76 76 76 96 96 97 95 95 95 158 158 159 95 95 95 155 155 156 77 77 77 100 100 101 99 99 99 152 152 153 99 99 99 149 149 150 80 80 80 104 104 105 103 103 103 164 164 165 103 103 103 161 161 162 12 12 13 4 4 5 13 9 5 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="352">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 43 43 43 43 43 43 44 44 44 44 44 44 46 46 46 46 46 46 47 47 47 47 47 47 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 53 53 53 53 53 53 55 55 55 55 55 55 56 56 56 56 56 56 58 58 58 58 58 58 59 59 59 59 59 59 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 65 65 65 65 65 65 66 66 66 66 66 66 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 72 72 72 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 83 83 83 83 83 83 85 85 85 85 85 85 86 86 86 86 86 86 87 87 87 87 87 87 88 88 88 88 88 88 90 90 90 90 90 90 91 91 91 91 91 91 92 92 92 92 92 92 94 94 94 94 94 94 95 95 95 95 95 95 97 97 97 97 97 97 98 98 98 98 98 98 99 99 99 99 99 99 100 100 100 100 100 100 102 102 102 102 102 102 103 103 103 103 103 103 105 105 105 105 105 105 106 106 106 106 106 106 107 107 107 108 108 108 109 110 111 112</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="352">25 112 112 3 17 17 4 18 18 108 112 112 108 111 111 7 19 19 8 20 20 26 111 111 26 110 110 11 21 21 12 22 22 107 110 110 107 109 109 15 23 23 16 24 24 25 109 109 16 27 27 9 35 35 28 29 29 30 47 47 31 43 43 32 33 33 32 34 34 31 51 51 36 37 37 38 55 55 39 59 59 40 41 41 40 42 42 39 63 63 44 45 46 45 46 46 182 183 184 183 184 184 179 180 181 180 181 181 48 49 50 49 50 50 173 174 175 174 175 175 176 177 178 177 178 178 52 53 54 53 54 54 167 168 169 168 169 169 170 171 172 171 172 172 56 57 58 57 58 58 131 132 133 132 133 133 128 129 130 129 130 130 60 61 62 61 62 62 146 147 148 147 148 148 119 120 121 120 121 121 64 65 66 65 66 66 116 117 118 117 118 118 113 114 115 114 115 115 69 107 107 70 87 87 71 83 83 72 73 73 72 74 74 71 91 91 77 108 108 78 95 95 79 99 99 80 81 81 80 82 82 79 103 103 84 85 86 85 86 86 134 135 136 135 136 136 137 138 139 138 139 139 88 89 90 89 90 90 125 126 127 126 127 127 122 123 124 123 124 124 92 93 94 93 94 94 143 144 145 144 145 145 140 141 142 141 142 142 96 97 98 97 98 98 158 159 160 159 160 160 155 156 157 156 157 157 100 101 102 101 102 102 152 153 154 153 154 154 149 150 151 150 151 151 104 105 106 105 106 106 164 165 166 165 166 166 161 162 163 162 163 163 13 67 67 5 75 75 16 12 8 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="352">128.484 109.1094 122.2295 113.6794 122.0062 124.2942 113.6789 124.2942 122.0067 128.4871 109.11 122.2256 129.0207 109.1006 121.8705 113.6833 122.024 124.2877 113.6834 124.2876 122.0239 129.0197 109.1007 121.8713 128.4858 109.1094 122.2274 113.6792 122.0064 124.2942 113.6794 124.294 122.0064 128.4876 109.1092 122.2259 129.0193 109.1003 121.8721 113.6836 122.0242 124.2871 113.6837 124.2867 122.0244 129.0236 109.1002 121.868 120.3058 120.017 119.6629 120.3052 119.6639 120.0167 120.1583 120.2683 119.5731 119.4818 120.5581 119.9593 119.4334 120.5015 120.0651 121.6174 119.2309 119.1516 121.6663 119.6072 118.7264 118.2273 121.0096 120.7631 120.268 120.1572 119.5746 119.4328 120.4979 120.0692 119.4816 120.5552 119.9625 121.6658 119.6081 118.7259 121.6168 119.2309 119.1522 118.2277 120.7635 121.0088 112.3897 107.8395 111.2595 106.5481 111.4662 107.0061 111.0482 111.5108 110.3491 107.9019 108.2914 107.6033 110.7799 110.6931 110.8225 108.2324 108.1289 108.0794 107.8972 111.3947 112.2571 107.002 106.5371 111.4241 110.6717 110.8634 110.8251 108.0668 108.1764 108.1295 110.36 111.0524 111.5092 108.2912 107.6123 107.8789 111.6113 111.5921 107.142 111.0427 107.6026 107.6038 111.0241 111.0837 110.6389 107.8225 107.7607 108.3835 111.0221 110.6446 111.0808 107.755 107.8221 108.3887 112.3954 107.8388 111.2563 106.5475 111.4638 107.0073 111.0498 111.5116 110.348 107.9017 108.2914 107.6019 110.7814 110.6934 110.8188 108.2326 108.1291 108.0808 107.8963 111.3922 112.261 107.0026 106.5366 111.4234 110.6715 110.8617 110.8259 108.0677 108.1764 108.1298 110.3595 111.0533 111.5098 108.2911 107.6113 107.879 107.1422 111.6063 111.5972 107.6032 107.6031 111.0427 111.0217 111.0832 110.6403 107.8223 107.7622 108.3837 111.0243 110.6436 111.081 107.7538 107.822 108.3885 119.5744 120.1583 120.2671 119.4816 120.556 119.9615 119.4329 120.4978 120.0693 121.6168 119.2311 119.152 121.6659 119.6079 118.726 118.2277 121.0088 120.7634 119.5752 120.2684 120.1561 119.4327 120.4964 120.0708 119.4812 120.5546 119.9634 121.6656 119.6085 118.7258 121.6164 119.2312 119.1522 118.2281 120.7622 121.0097 107.8385 112.394 111.257 106.5472 107.0063 111.4659 111.0489 110.3488 111.5115 108.2916 107.9018 107.6019 110.7805 110.8204 110.6931 108.1291 108.2324 108.0806 111.3949 107.8966 112.2574 107.0017 111.4248 106.5367 110.6711 110.8249 110.8638 108.1768 108.0668 108.1295 110.3604 111.5089 111.0522 107.6124 108.2913 107.8789 111.6064 107.1422 111.5973 107.6032 111.0427 107.603 111.0216 110.6403 111.0832 107.7622 107.8223 108.3837 111.0245 111.081 110.6434 107.8221 107.7537 108.3885 107.8384 112.3938 111.2569 106.5483 107.0064 111.4651 111.0492 110.3496 111.5105 108.2911 107.9015 107.6026 110.7812 110.8199 110.6928 108.1286 108.2331 108.0806 111.3925 107.8962 112.2606 107.0034 111.4234 106.5361 110.6716 110.8264 110.8609 108.1769 108.0675 108.1298 110.3596 111.5099 111.0531 107.6111 108.2914 107.879 107.1421 111.5918 111.6119 107.6038 107.6024 111.0426 111.0219 111.0807 110.6447 107.822 107.7552 108.3887 111.0242 110.639 111.0836 107.7606 107.8223 108.3835 120.306 120.0212 119.6585 120.3061 120.0233 119.6563 94.4124 94.3781 94.4126 94.3774</array>
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                               size="352">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="496">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="496">25 25 112 112 2 2 112 112 2 25 1 1 17 17 2 2 18 18 3 3 112 112 3 108 108 108 111 111 6 6 111 111 6 108 5 5 19 19 6 6 20 20 7 7 111 111 7 26 26 26 110 110 10 10 110 110 10 26 9 9 21 21 10 10 22 22 11 11 110 110 11 107 107 107 109 109 14 14 109 109 14 107 13 13 23 23 14 14 24 24 15 15 109 109 15 25 1 1 16 16 8 8 9 9 25 25 29 29 25 25 28 28 27 27 47 47 27 27 27 30 30 30 27 27 43 43 27 27 27 31 31 31 28 28 33 33 29 29 34 34 30 30 30 31 31 31 26 26 37 37 26 26 36 36 35 35 55 55 35 35 35 38 38 38 35 35 59 59 35 35 35 39 39 39 36 36 41 41 37 37 42 42 38 38 38 39 39 39 29 29 29 45 45 45 46 46 46 29 29 29 44 44 44 45 45 45 28 28 28 48 48 48 50 50 50 28 28 28 48 48 48 49 49 49 32 32 32 53 53 53 54 54 54 32 32 32 52 52 52 54 54 54 36 36 36 57 57 57 58 58 58 36 36 36 56 56 56 57 57 57 37 37 37 60 60 60 62 62 62 37 37 37 60 60 60 61 61 61 40 40 40 64 64 64 66 66 66 40 40 40 64 64 64 65 65 65 69 69 107 107 68 68 107 107 68 68 69 69 67 67 87 87 67 67 67 70 70 70 67 67 83 83 67 67 67 71 71 71 68 68 73 73 69 69 74 74 70 70 70 71 71 71 77 77 108 108 76 76 108 108 76 76 77 77 75 75 95 95 75 75 75 78 78 78 75 75 99 99 75 75 75 79 79 79 76 76 81 81 77 77 82 82 78 78 78 79 79 79 69 69 69 84 84 84 86 86 86 69 69 69 84 84 84 85 85 85 68 68 68 89 89 89 90 90 90 68 68 68 88 88 88 89 89 89 72 72 72 93 93 93 94 94 94 72 72 72 92 92 92 93 93 93 76 76 76 96 96 96 98 98 98 76 76 76 96 96 96 97 97 97 77 77 77 101 101 101 102 102 102 77 77 77 100 100 100 101 101 101 80 80 80 104 104 104 106 106 106 80 80 80 104 104 104 105 105 105</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="496">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 40 40 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 47 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 68 68 68 68 68 68 68 69 69 69 69 69 69 69 69 69 69 70 70 70 70 71 71 71 71 72 72 72 72 72 72 75 75 75 75 75 75 75 75 75 75 75 75 76 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 77 78 78 78 78 79 79 79 79 80 80 80 80 80 80 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 91 91 91 91 91 91 91 91 91 91 91 91 91 91 91 91 91 91 95 95 95 95 95 95 95 95 95 95 95 95 95 95 95 95 95 95 99 99 99 99 99 99 99 99 99 99 99 99 99 99 99 99 99 99 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103 103</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="496">2 2 2 2 25 25 25 25 112 112 3 3 3 3 4 4 4 4 108 108 108 108 112 112 6 6 6 6 108 108 108 108 111 111 7 7 7 7 8 8 8 8 26 26 26 26 111 111 10 10 10 10 26 26 26 26 110 110 11 11 11 11 12 12 12 12 107 107 107 107 110 110 14 14 14 14 107 107 107 107 109 109 15 15 15 15 16 16 16 16 25 25 25 25 109 109 27 27 27 27 35 35 35 35 28 28 28 28 29 29 29 29 30 30 30 30 47 47 47 47 47 47 31 31 31 31 43 43 43 43 43 43 32 32 32 32 32 32 32 32 51 51 51 51 51 51 36 36 36 36 37 37 37 37 38 38 38 38 55 55 55 55 55 55 39 39 39 39 59 59 59 59 59 59 40 40 40 40 40 40 40 40 63 63 63 63 63 63 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 56 58 58 58 58 58 58 58 58 58 61 61 61 61 61 61 61 61 61 62 62 62 62 62 62 62 62 62 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 66 68 68 68 68 69 69 69 69 107 107 107 107 70 70 70 70 87 87 87 87 87 87 71 71 71 71 83 83 83 83 83 83 72 72 72 72 72 72 72 72 91 91 91 91 91 91 76 76 76 76 77 77 77 77 108 108 108 108 78 78 78 78 95 95 95 95 95 95 79 79 79 79 99 99 99 99 99 99 80 80 80 80 80 80 80 80 103 103 103 103 103 103 85 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 86 88 88 88 88 88 88 88 88 88 90 90 90 90 90 90 90 90 90 92 92 92 92 92 92 92 92 92 94 94 94 94 94 94 94 94 94 97 97 97 97 97 97 97 97 97 98 98 98 98 98 98 98 98 98 100 100 100 100 100 100 100 100 100 102 102 102 102 102 102 102 102 102 105 105 105 105 105 105 105 105 105 106 106 106 106 106 106 106 106 106</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="496">3 17 3 17 16 27 16 27 4 4 4 18 4 18 108 112 108 112 5 75 5 75 1 1 7 19 7 19 4 75 4 75 8 8 8 20 8 20 26 111 26 111 9 35 9 35 5 5 11 21 11 21 8 35 8 35 12 12 12 22 12 22 107 110 107 110 13 67 13 67 9 9 15 23 15 23 12 67 12 67 16 16 16 24 16 24 25 109 25 109 1 27 1 27 13 13 28 29 28 29 36 37 36 37 30 47 30 47 31 43 31 43 32 33 32 33 48 49 50 48 49 50 32 34 32 34 44 45 46 44 45 46 31 51 31 51 30 51 30 51 52 53 54 52 53 54 38 55 38 55 39 59 39 59 40 41 40 41 56 57 58 56 57 58 40 42 40 42 60 61 62 60 61 62 39 63 39 63 38 63 38 63 64 65 66 64 65 66 182 183 184 182 183 184 182 183 184 179 180 181 179 180 181 179 180 181 173 174 175 173 174 175 173 174 175 176 177 178 176 177 178 176 177 178 167 168 169 167 168 169 167 168 169 170 171 172 170 171 172 170 171 172 131 132 133 131 132 133 131 132 133 128 129 130 128 129 130 128 129 130 146 147 148 146 147 148 146 147 148 119 120 121 119 120 121 119 120 121 116 117 118 116 117 118 116 117 118 113 114 115 113 114 115 113 114 115 70 87 70 87 71 83 71 83 12 13 12 13 72 73 72 73 88 89 90 88 89 90 72 74 72 74 84 85 86 84 85 86 71 91 71 91 70 91 70 91 92 93 94 92 93 94 78 95 78 95 79 99 79 99 4 5 4 5 80 81 80 81 96 97 98 96 97 98 80 82 80 82 100 101 102 100 101 102 79 103 79 103 78 103 78 103 104 105 106 104 105 106 134 135 136 134 135 136 134 135 136 137 138 139 137 138 139 137 138 139 125 126 127 125 126 127 125 126 127 122 123 124 122 123 124 122 123 124 143 144 145 143 144 145 143 144 145 140 141 142 140 141 142 140 141 142 158 159 160 158 159 160 158 159 160 155 156 157 155 156 157 155 156 157 152 153 154 152 153 154 152 153 154 149 150 151 149 150 151 149 150 151 164 165 166 164 165 166 164 165 166 161 162 163 161 162 163 161 162 163</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="496">-173.7624 4.6695 1.4203 179.8522 151.9095 -26.7113 -22.708 158.6711 -1.915 173.6281 0.0011 178.3896 -178.3893 -0.0009 173.7583 -1.422 -4.6717 -179.852 -151.9073 26.7145 22.7078 -158.6704 1.9156 -173.6256 178.018 -1.196 -0.935 179.8509 -156.4689 24.9042 22.3661 -156.2608 1.2621 -177.7801 -0.0022 -179.1914 179.1913 0.002 -178.0155 0.9383 1.1944 -179.8518 156.4714 -24.9009 -22.3645 156.2631 -1.2633 177.7796 -173.7599 4.671 1.4194 179.8503 151.8996 -26.7231 -22.7141 158.6632 -1.913 173.627 0.0002 178.3877 -178.3893 -0.0017 173.7609 -1.4196 -4.6682 -179.8487 -151.8965 26.7207 22.7187 -158.6641 1.9131 -173.6282 178.017 -1.1953 -0.9386 179.8491 -156.4819 24.8958 22.3559 -156.2664 1.2656 -177.7789 -0.0004 -179.1915 179.1913 0.0002 -178.0188 0.9392 1.1928 -179.8491 156.4774 -24.8969 -22.3633 156.2624 -1.2658 177.7811 105.2491 -74.9408 -73.3806 106.4294 106.3964 -73.4102 -74.9719 105.2214 179.6157 -0.7155 -0.1956 179.4731 -179.8596 0.0495 -0.0484 179.8607 0.2635 -179.8751 -179.4073 0.4542 -7.7357 109.4283 -124.8234 171.9315 -70.9046 54.8437 0.2371 -179.8928 -179.6724 0.1977 -125.5508 -8.4099 108.6482 54.3577 171.4987 -71.4432 -0.0802 179.9063 -179.9417 0.0448 -0.1732 179.8402 179.9556 -0.031 -62.422 62.478 -179.9766 117.5642 -117.5358 0.0096 -179.8568 0.0597 -0.0491 179.8674 179.6149 -0.7098 -0.1931 179.4822 0.2363 -179.8948 -179.6806 0.1884 -125.5861 -8.4431 108.6143 54.3298 171.4729 -71.4698 0.2604 -179.8778 -179.4169 0.4449 -7.7709 109.3919 -124.8596 171.9029 -70.9343 54.8141 -0.1729 179.8483 179.9571 -0.0217 -0.0786 179.9002 -179.9405 0.0382 -0.0262 117.5264 -117.5735 179.9956 -62.4519 62.4482 54.5326 -65.8448 174.6252 -63.3752 176.2474 56.7174 -179.7788 59.8439 -59.6861 -57.9853 -178.0549 62.0395 175.7031 55.6335 -64.2722 59.5793 -60.4903 179.6041 -178.215 61.8824 -58.1999 -60.509 179.5884 59.5061 55.5768 -64.3259 175.5918 174.6819 54.5795 -65.7705 56.7842 -63.3181 176.3318 -59.5858 -179.6882 59.9618 64.1534 -55.8204 -176.2445 -61.0523 178.974 58.5498 -178.5698 61.4564 -58.9678 -64.1329 176.2696 55.8371 61.0835 -58.5139 -178.9465 178.6003 59.0029 -61.4296 54.5264 -65.8524 174.6194 -63.3833 176.2378 56.7097 -179.7867 59.8344 -59.6937 -57.9835 -178.0546 62.0402 175.7017 55.6306 -64.2746 59.5792 -60.4919 179.603 -178.2179 61.8796 -58.2025 -60.514 179.5836 59.5014 55.5712 -64.3312 175.5866 174.6789 54.5765 -65.7747 56.7806 -63.3218 176.327 -59.5896 -179.6921 59.9568 64.146 -55.8256 -176.2507 -178.5795 61.4489 -58.9762 -61.0625 178.9659 58.5408 -64.1376 176.2658 55.834 178.5932 58.9965 -61.4353 61.0761 -58.5206 -178.9523 0.1966 -179.4743 -179.6098 0.7193 0.0482 -179.8697 179.8543 -0.0635 -105.2293 73.397 74.9657 -106.4081 -0.2639 179.8755 179.409 -0.4516 -109.4197 7.7437 124.8307 70.9109 -171.9256 -54.8386 -0.2382 179.8919 179.68 -0.1899 8.4379 125.5796 -108.6185 -171.4795 -54.3378 71.4641 0.0793 -179.8984 179.94 -0.0377 0.1749 -179.8473 -179.9541 0.0237 62.4509 -179.9965 -62.4492 -117.5263 0.0263 117.5736 0.0468 -179.8719 179.8525 -0.0662 0.1962 -179.4799 -179.6098 0.7142 74.9822 -106.387 -105.2133 73.4176 -0.2358 179.8927 179.6833 -0.1883 8.4392 125.5821 -108.6173 -171.479 -54.3361 71.4645 -0.2625 179.8754 179.4155 -0.4466 -109.3954 7.7684 124.8562 70.9301 -171.9061 -54.8183 0.1733 -179.8398 -179.954 0.0328 0.079 -179.9079 179.9412 -0.0456 -0.0102 117.535 -117.5649 179.9763 -62.4785 62.4216 -54.5243 -174.6175 65.8539 63.384 -56.7091 -176.2377 179.7873 59.6941 -59.8345 57.9837 -62.0404 178.0538 -59.5785 -179.6026 60.4916 -175.7012 64.2747 -55.6311 178.2182 58.2033 -61.8793 60.5129 -59.502 -179.5846 -55.5725 -175.5875 64.33 -174.6806 65.7716 -54.5781 59.5861 -59.9617 179.6886 -56.7838 -176.3316 63.3187 -64.1462 176.2506 55.8255 178.5793 58.9761 -61.449 61.0624 -58.5408 -178.9659 64.1383 -55.8336 -176.2653 -61.0755 178.9527 58.521 -178.5924 61.4357 -58.996 -54.5279 -174.6212 65.8495 63.381 -56.7122 -176.2416 179.7846 59.6913 -59.8381 57.9804 -62.0432 178.0516 -59.5818 -179.6053 60.4894 -175.7054 64.271 -55.6342 178.2201 58.2037 -61.8782 60.5157 -59.5007 -179.5826 -55.5693 -175.5857 64.3324 -174.6792 65.7746 -54.5764 59.5893 -59.9569 179.6921 -56.7815 -176.3276 63.3213 64.1343 -55.8355 -176.2681 -178.5991 61.4311 -59.0015 -61.0825 178.9477 58.515 -64.1523 176.2455 55.8214 178.5707 58.9685 -61.4556 61.0533 -58.5489 -178.973</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
         </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">6-31+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2112</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">2112</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">2112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">3484</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2112</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">320</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">320</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">16266.3450628417</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">184</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0183725 0.0177185 0.0103326</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4647.92795637</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
         </module>
      </module>
   </module>
</module>
