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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                            size="59">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 23 23 25 25 26 26 26 27 27 28 29 29 32 33 33 34 34 35 35 36 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 30 30 31 31 31 19 21 19 22 26 22 28 33 24 14 15 16 17 15 18 39 19 40 41 42 43 44 45 46 20 47 22 48 23 24 49 25 27 28 50 30 31 51 29 52 32 32 53 54 34 35 36 55 37 56 38 57 38 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3328 1.3318 1.332 1.3323 1.3327 1.3315 1.34 1.4208 1.2047 1.3599 1.4033 1.2018 1.3598 1.3705 1.1486 1.4895 1.5234 1.5106 1.5083 1.5221 1.4775 1.086 1.4721 1.0834 1.0918 1.0915 1.0908 1.0913 1.0917 1.0868 1.3373 1.0849 1.4592 1.0823 1.5087 1.4657 1.0936 1.3919 1.3848 1.386 1.0821 1.5304 1.5283 1.0965 1.3899 1.0825 1.3928 1.3822 1.082 1.0827 1.3868 1.3894 1.3878 1.0816 1.3873 1.0829 1.3875 1.0824 1.3888 1.0823 1.082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">19 22 28 14 14 15 15 16 13 13 15 15 18 13 13 14 14 19 13 13 13 41 41 42 13 13 13 44 44 45 14 14 20 7 7 8 18 18 22 7 7 7 23 23 24 9 9 10 21 21 25 23 23 28 9 9 9 30 30 31 23 23 29 11 11 25 27 27 32 1 1 1 2 2 3 4 4 4 5 5 6 28 28 29 11 11 34 33 33 36 33 33 37 34 34 38 35 35 38 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">7 9 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">21 26 33 16 17 16 17 17 18 39 18 39 39 19 40 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 8 15 15 22 48 48 23 24 49 24 49 49 10 20 20 25 27 27 28 50 50 30 31 51 31 51 51 29 52 52 25 32 32 32 53 53 2 3 26 3 26 26 5 6 26 6 26 26 29 54 54 34 35 35 36 55 55 37 56 56 38 57 57 38 58 58 37 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">118.2833 117.8943 121.5593 116.7559 121.2508 114.3115 121.8084 112.7264 122.7687 115.7034 123.2579 111.5446 113.0848 125.241 114.719 124.4083 114.6617 110.4837 110.4321 110.9959 112.0339 107.7406 107.6726 107.7936 110.3893 109.2107 114.8807 107.3737 107.5561 107.1302 126.8933 116.8679 116.1577 122.6795 113.9525 123.3672 123.0923 119.5018 117.3507 111.9928 105.5562 111.3197 110.4932 109.9959 107.299 122.2792 110.5405 127.18 119.2911 119.7572 120.9313 119.2634 119.8833 120.8464 108.6841 106.2832 112.1107 114.7244 107.4137 107.7227 119.1435 120.4064 120.448 123.7326 115.9758 120.2781 120.6357 119.9002 119.4625 107.7254 108.0147 110.9047 107.5513 113.0882 109.3779 107.3099 108.0913 109.31 107.7222 112.9271 111.2924 119.7363 119.7341 120.5291 117.1293 122.05 120.7446 119.4807 119.8917 120.6268 119.1536 120.8003 120.046 120.4144 119.3467 120.2362 120.6724 119.2133 120.1129 119.5176 120.2669 120.2139</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0633</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5199</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">21 21 19 19 19 26 26 22 22 22 33 33 28 28 16 16 17 17 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 18 18 39 39 13 13 15 15 39 39 13 13 14 14 40 40 14 14 47 47 18 18 48 48 7 7 24 24 49 49 21 21 27 27 21 21 25 25 23 23 50 50 9 9 9 31 31 31 51 51 51 9 9 9 30 30 30 51 51 51 23 23 52 52 11 11 25 25 27 27 53 53 11 11 35 35 11 11 34 34 33 33 55 55 33 33 56 56 34 34 57 57 35 35 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">7 7 7 7 7 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">19 19 21 21 21 22 22 26 26 26 28 28 33 33 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">8 15 23 24 49 10 20 30 31 51 25 32 34 35 18 39 18 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 40 19 40 20 47 20 47 20 47 7 8 7 8 7 8 22 48 22 48 9 10 9 10 25 27 25 27 25 27 28 50 28 50 29 52 29 52 11 32 11 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 32 53 32 53 29 54 29 54 28 54 28 54 36 55 36 55 37 56 37 56 38 57 38 57 38 58 38 58 37 59 37 59 36 59 36 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-2.9191 176.7768 99.8909 -139.8202 -23.7171 4.2292 -175.9342 -105.792 130.2383 12.7881 18.8749 -162.4599 -132.1365 51.0145 143.0059 -2.8202 -1.2893 -147.1153 -139.4963 3.3408 1.6763 144.5134 -87.335 153.2414 32.6819 -155.3683 85.2081 -35.3515 59.9181 -59.5054 179.935 -151.8782 90.2912 -30.0683 -79.1989 162.9705 42.611 62.5234 -55.3071 -175.6667 -1.637 -143.0077 138.0961 -3.2746 159.9146 -23.5021 85.7275 -97.6892 -53.4649 123.1184 -46.6058 133.0877 26.5257 -153.7808 169.2515 -11.055 -6.3433 176.4331 177.0523 -0.1712 -175.4255 4.401 1.8539 -178.3195 52.769 -128.8587 -64.6 113.7722 177.1176 -4.5101 177.2564 -1.7945 -1.0962 179.8529 -177.5203 1.9549 0.8246 -179.7001 178.996 0.3856 -1.9625 179.4271 172.6911 -66.1701 53.6606 -68.5208 52.6179 172.4486 51.1918 172.3306 -67.8387 -60.6654 58.7098 -179.9868 179.2074 -61.4174 59.886 59.6667 179.0419 -59.6546 0.1612 179.689 -179.3138 0.2139 -178.1346 1.6202 0.58 -179.6652 -0.8582 179.389 179.612 -0.1408 -177.4318 2.2582 -0.5393 179.1507 178.0428 -2.0986 1.3059 -178.8355 -0.6562 179.9316 179.6561 0.244 -0.8926 179.5288 179.2477 -0.3308 1.0616 -179.3916 -179.5314 0.0153 -0.2794 -179.8264 179.2954 -0.2516</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1000</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">962</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">4712.8056740009</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.04D-06 NBF= 962</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.63D-07 NBFU= 958</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 36 out of a maximum of 311</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="301">2.54606 2.53837 2.54271 2.54579 2.54324 2.54233 2.56504 2.73396 2.29562 2.62634 2.66537 2.28348 2.60308 2.62661 2.17727 2.83191 2.91156 2.86878 2.86505 2.91440 2.79725 2.05085 2.78480 2.04524 2.06917 2.06812 2.06527 2.06761 2.06863 2.05659 2.53809 2.05235 2.75750 2.04461 2.86550 2.77678 2.06364 2.64086 2.63061 2.62861 2.04265 2.90526 2.89871 2.06446 2.63942 2.04783 2.64132 2.62392 2.04846 2.04727 2.62869 2.63391 2.63505 2.04501 2.63372 2.04741 2.63621 2.04931 2.63862 2.04923 2.04881 2.05347 2.04798 2.11393 2.04440 2.10796 1.99961 2.10462 1.97661 2.15374 2.02920 2.14556 1.92680 1.97290 2.17963 2.01148 2.17672 2.00438 1.92423 1.91893 1.93060 1.95148 1.88533 1.88640 1.88924 1.91897 1.90806 1.98310 1.88103 1.88234 1.88742 2.20160 2.04446 2.03682 2.14020 1.98518 2.15780 2.14575 2.10419 2.03145 1.95265 1.83804 1.91461 1.94414 1.92425 1.88735 2.12563 1.91403 2.24345 2.08144 2.09031 2.11119 2.07874 2.09466 2.10978 1.90232 1.86855 1.95480 1.99548 1.86888 1.87546 2.07987 2.09894 2.10438 2.15967 2.01907 2.10385 2.10403 2.09235 2.08680 1.88045 1.88223 1.93625 1.88094 1.97394 1.90708 1.87390 1.88258 1.90868 1.88226 1.97021 1.94297 2.08857 2.07663 2.11791 2.04281 2.12192 2.11637 2.08070 2.08083 2.12162 2.07679 2.09444 2.11193 2.09986 2.08502 2.09829 2.10268 2.08359 2.09688 2.08978 2.09764 2.09576 3.13230 3.12176 -0.04275 3.09751 1.74672 -2.42180 -0.39447 0.03726 -3.11700 -1.88561 2.23064 0.17912 0.30571 -2.87301 -2.25201 0.95794 2.50141 -0.08183 -0.03349 -2.61674 -2.42155 0.06877 0.03508 2.52540 -1.53646 2.66595 0.55897 -2.73328 1.46914 -0.63784 1.04280 -1.03797 3.13824 -2.68358 1.53789 -0.57216 -1.42182 2.79965 0.68960 1.04308 -1.01864 -3.12869 0.00114 -2.47203 2.40251 -0.07066 2.80412 -0.36513 1.50434 -1.66491 -0.87997 2.23397 -0.84610 2.29413 0.42086 -2.72208 2.91964 -0.22331 -0.10094 3.10738 3.06821 -0.00666 -2.99026 0.13757 0.08719 -3.06817 0.90363 -2.26184 -1.14846 1.96926 3.03932 -0.12614 3.10137 -0.03812 -0.01606 3.12764 -3.10638 0.03206 0.01093 -3.13383 3.11039 0.00765 -0.03333 -3.13607 3.03900 -1.12899 0.96606 -1.15421 0.96099 3.05604 0.92106 3.03626 -1.15188 -1.08195 1.00290 3.12271 3.09244 -1.10590 1.01391 1.02090 3.10574 -1.05763 0.00271 -3.13897 -3.13571 0.00580 -3.10005 0.02940 0.00569 3.13514 -0.01094 -3.14010 3.13073 0.00158 -3.08737 0.06421 -0.01391 3.13767 3.09192 -0.05616 0.02156 -3.12653 -0.00265 -3.13776 3.12871 -0.00639 -0.01277 3.13721 3.13538 0.00218 0.01114 -3.13599 -3.13698 -0.00093 -0.00333 -3.13938 3.12981 -0.00625</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">0.000049 0.000008 0.001623 0.000350</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">-1.605180e-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 23 23 25 25 26 26 26 27 27 28 29 29 32 33 33 34 34 35 35 36 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 30 30 31 31 31 19 21 19 22 26 22 28 33 24 14 15 16 17 15 18 39 19 40 41 42 43 44 45 46 20 47 22 48 23 24 49 25 27 28 50 30 31 51 29 52 32 32 53 54 34 35 36 55 37 56 38 57 38 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3473 1.3432 1.3455 1.3472 1.3458 1.3454 1.3574 1.4467 1.2148 1.3897 1.4105 1.2084 1.3775 1.3899 1.1522 1.4986 1.5407 1.5181 1.5161 1.5422 1.4802 1.0853 1.4737 1.0823 1.095 1.0944 1.0929 1.0941 1.0947 1.0883 1.3431 1.0861 1.4592 1.082 1.5164 1.4694 1.092 1.3975 1.3921 1.391 1.0809 1.5374 1.5339 1.0925 1.3967 1.0837 1.3977 1.3885 1.084 1.0834 1.391 1.3938 1.3944 1.0822 1.3937 1.0834 1.395 1.0844 1.3963 1.0844 1.0842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">19 22 28 14 14 15 15 16 13 13 15 15 18 13 13 14 14 19 13 13 13 41 41 42 13 13 13 44 44 45 14 14 20 7 7 8 18 18 22 7 7 7 23 23 24 9 9 10 21 21 25 23 23 28 9 9 9 30 30 31 23 23 29 11 11 25 27 27 32 1 1 1 2 2 3 4 4 4 5 5 6 28 28 29 11 11 34 33 33 36 33 33 37 34 34 38 35 35 38 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">7 9 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">21 26 33 16 17 16 17 17 18 39 18 39 39 19 40 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 8 15 15 22 48 48 23 24 49 24 49 49 10 20 20 25 27 27 28 50 50 30 31 51 31 51 51 29 52 52 25 32 32 32 53 53 2 3 26 3 26 26 5 6 26 6 26 26 29 54 54 34 35 35 36 55 55 37 56 56 38 57 57 38 58 58 37 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">117.6564 117.3377 121.1152 117.1345 120.7768 114.5691 120.5891 113.2501 123.399 116.2651 122.9314 110.3987 113.039 124.8879 115.248 124.7167 114.8438 110.2479 109.947 110.6154 111.8113 108.0216 108.0826 108.2455 109.9488 109.3232 113.6244 107.7748 107.8502 108.141 126.1424 117.1393 116.7007 122.6237 113.7439 123.6323 122.944 120.5598 116.3931 111.8795 105.3137 109.6986 111.3902 110.2514 108.1358 121.7877 109.6691 128.5384 119.2578 119.7657 120.962 119.1023 120.0168 120.8809 108.9926 107.0596 112.0 114.3351 107.0794 107.4574 119.1681 120.26 120.5716 123.7384 115.6848 120.5425 120.5518 119.8831 119.5651 107.742 107.8431 110.9399 107.7694 113.0983 109.2669 107.366 107.8633 109.3605 107.845 112.8843 111.3245 119.6661 118.9819 121.3482 117.0466 121.5743 121.2603 119.2144 119.2219 121.5611 118.991 120.002 121.0059 120.3129 119.4635 120.2226 120.4742 119.3814 120.1426 119.7359 120.1852 120.0782</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4845</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">21 21 19 19 19 26 26 22 22 22 33 33 28 28 16 16 17 17 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 18 18 39 39 13 13 15 15 39 39 13 13 14 14 40 40 14 14 47 47 18 18 48 48 7 7 24 24 49 49 21 21 27 27 21 21 25 25 23 23 50 50 9 9 9 31 31 31 51 51 51 9 9 9 30 30 30 51 51 51 23 23 52 52 11 11 25 25 27 27 53 53 11 11 35 35 11 11 34 34 33 33 55 55 33 33 56 56 34 34 57 57 35 35 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">7 7 7 7 7 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">19 19 21 21 21 22 22 26 26 26 28 28 33 33 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">8 15 23 24 49 10 20 30 31 51 25 32 34 35 18 39 18 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 40 19 40 20 47 20 47 20 47 7 8 7 8 7 8 22 48 22 48 9 10 9 10 25 27 25 27 25 27 28 50 28 50 29 52 29 52 11 32 11 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 32 53 32 53 29 54 29 54 28 54 28 54 36 55 36 55 37 56 37 56 38 57 38 57 38 58 38 58 37 59 37 59 36 59 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-2.4479 177.4681 100.0819 -138.7561 -22.5996 2.1407 -178.587 -108.0313 127.8109 10.2667 17.522 -164.6032 -129.0279 54.888 143.3197 -4.6876 -1.9151 -149.9224 -138.7478 3.9367 2.0093 144.6938 -88.0316 152.7485 32.0279 -156.6038 84.1763 -36.5442 59.7456 -59.4743 179.8052 -153.7692 88.1041 -32.793 -81.4744 160.399 39.5019 59.7564 -58.3703 -179.2674 0.058 -141.6409 137.6481 -4.0508 160.6671 -20.9166 86.1959 -95.3878 -50.4167 127.9995 -48.4786 131.4364 24.1153 -155.9697 167.2825 -12.8025 -5.7839 178.0416 175.7937 -0.3808 -171.3238 7.8854 4.9989 -175.7919 51.7826 -129.5867 -65.7955 112.8353 174.1489 -7.2203 177.6981 -2.1816 -0.9157 179.2045 -177.9844 1.8349 0.6224 -179.5582 178.2126 0.4364 -1.9088 -179.6849 174.1241 -64.6828 55.3537 -66.129 55.0641 175.1006 52.7784 173.9715 -65.992 -61.9837 57.4693 178.9253 177.1923 -63.3548 58.1012 58.4986 177.9516 -60.5924 0.1561 -179.8488 -179.6627 0.3324 -177.6231 1.6823 0.3249 179.6303 -0.6252 -179.9138 179.3797 0.0911 -176.8932 3.6783 -0.796 179.7755 177.1544 -3.2172 1.2347 -179.1369 -0.152 -179.781 179.2626 -0.3663 -0.7323 179.7491 179.6432 0.1245 0.6379 -179.6799 -179.7359 -0.0537 -0.1897 -179.8722 179.3253</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0788422168</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H21F6NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.538443"
                                 y3="-1.947872"
                                 z3="2.278874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.296954"
                                 y3="0.039033"
                                 z3="1.488474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.573283"
                                 y3="-1.074094"
                                 z3="2.126988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.537961"
                                 y3="-2.366373"
                                 z3="-1.910377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.283779"
                                 y3="-0.574811"
                                 z3="-0.992986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.801441"
                                 y3="-2.493156"
                                 z3="-0.167585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.92563"
                                 y3="-0.069477"
                                 z3="0.627344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.22096"
                                 y3="-1.615128"
                                 z3="2.212817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.607378"
                                 y3="-1.03576"
                                 z3="-0.561782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.055103"
                                 y3="-2.622257"
                                 z3="-0.225978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.590814"
                                 y3="2.531329"
                                 z3="0.360112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.213322"
                                 y3="2.972187"
                                 z3="0.532615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.008742"
                                 y3="-2.167084"
                                 z3="-1.312443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.521934"
                                 y3="-2.149176"
                                 z3="-1.399789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.184789"
                                 y3="-2.317121"
                                 z3="-0.039953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.700967"
                                 y3="-3.433678"
                                 z3="-1.758102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.823871"
                                 y3="-0.92883"
                                 z3="-1.590365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.757967"
                                 y3="-0.944787"
                                 z3="-1.785605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.114088"
                                 y3="-1.327752"
                                 z3="1.047821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.465236"
                                 y3="-0.702437"
                                 z3="-1.543756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.912992"
                                 y3="0.969446"
                                 z3="1.59649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.36812"
                                 y3="-1.57274"
                                 z3="-0.720775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.509329"
                                 y3="1.389762"
                                 z3="1.955915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.642365"
                                 y3="2.084942"
                                 z3="0.986486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.623277"
                                 y3="1.742253"
                                 z3="0.941923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.565229"
                                 y3="-1.789533"
                                 z3="0.133698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.130068"
                                 y3="1.452602"
                                 z3="3.286291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.647652"
                                 y3="2.183096"
                                 z3="1.275692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.149656"
                                 y3="1.89119"
                                 z3="3.605328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.756111"
                                 y3="-1.17753"
                                 z3="1.523365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.819895"
                                 y3="-1.798007"
                                 z3="-0.73885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.034687"
                                 y3="2.26406"
                                 z3="2.611231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.256395"
                                 y3="2.837707"
                                 z3="-0.933202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.99812"
                                 y3="2.234741"
                                 z3="-1.937991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.264473"
                                 y3="3.761217"
                                 z3="-1.239267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.736589"
                                 y3="2.55125"
                                 z3="-3.263636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.002838"
                                 y3="4.056155"
                                 z3="-2.569359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.732524"
                                 y3="3.453091"
                                 z3="-3.585556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.058629"
                                 y3="-3.072595"
                                 z3="-1.734367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.147786"
                                 y3="-3.323372"
                                 z3="0.359794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.893757"
                                 y3="-3.40491"
                                 z3="-2.83232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.660027"
                                 y3="-3.554313"
                                 z3="-1.2512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.101502"
                                 y3="-4.321543"
                                 z3="-1.552928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.760965"
                                 y3="-0.957224"
                                 z3="-1.031818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.077792"
                                 y3="-0.896623"
                                 z3="-2.651671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.328011"
                                 y3="0.008197"
                                 z3="-1.351289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.283121"
                                 y3="-0.197885"
                                 z3="-2.371501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.010107"
                                 y3="0.199156"
                                 z3="-1.932835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.458767"
                                 y3="0.678501"
                                 z3="2.498422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.936739"
                                 y3="1.6845"
                                 z3="-0.092155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.249192"
                                 y3="-2.830069"
                                 z3="0.273978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.824488"
                                 y3="1.171834"
                                 z3="4.06783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.457126"
                                 y3="1.949876"
                                 z3="4.641019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.027737"
                                 y3="2.61478"
                                 z3="2.862197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.776275"
                                 y3="1.528039"
                                 z3="-1.68343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.302513"
                                 y3="4.246538"
                                 z3="-0.454585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.317554"
                                 y3="2.080199"
                                 z3="-4.046061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.774889"
                                 y3="4.769682"
                                 z3="-2.809127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.524094"
                                 y3="3.690698"
                                 z3="-4.620395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C26H21F6NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">520.2723191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5384,-1.9479,2.2789;3.297,.039,1.4885;1.5733,-1.0741,2.127;3.538,-2.3664,-1.9104;4.2838,-.5748,-.993;4.8014,-2.4932,-.1676;-2.9256,-.0695,.6273;-3.221,-1.6151,2.2128;1.6074,-1.0358,-.5618;.0551,-2.6223,-.226;1.5908,2.5313,.3601;-4.2133,2.9722,.5326;-4.0087,-2.1671,-1.3124;-2.5219,-2.1492,-1.3998;-3.1848,-2.3171,-.04;-4.701,-3.4337,-1.7581;-4.8239,-.9288,-1.5904;-1.758,-.9448,-1.7856;-3.1141,-1.3278,1.0478;-.4652,-.7024,-1.5438;-2.913,.9694,1.5965;.3681,-1.5727,-.7208;-1.5093,1.3898,1.9559;-3.6424,2.0849,.9865;-.6233,1.7423,.9419;2.5652,-1.7895,.1337;-1.1301,1.4526,3.2863;.6477,2.1831,1.2757;.1497,1.8912,3.6053;2.7561,-1.1775,1.5234;3.8199,-1.798,-.7389;1.0347,2.2641,2.6112;1.2564,2.8377,-.9332;1.9981,2.2347,-1.938;.2645,3.7612,-1.2393;1.7366,2.5513,-3.2636;.0028,4.0562,-2.5694;.7325,3.4531,-3.5856;-2.0586,-3.0726,-1.7344;-3.1478,-3.3234,.3598;-4.8938,-3.4049,-2.8323;-5.66,-3.5543,-1.2512;-4.1015,-4.3215,-1.5529;-5.761,-.9572,-1.0318;-5.0778,-.8966,-2.6517;-4.328,.0082,-1.3513;-2.2831,-.1979,-2.3715;-.0101,.1992,-1.9328;-3.4588,.6785,2.4984;-.9367,1.6845,-.0922;2.2492,-2.8301,.274;-1.8245,1.1718,4.0678;.4571,1.9499,4.641;2.0277,2.6148,2.8622;2.7763,1.528,-1.6834;-.3025,4.2465,-.4546;2.3176,2.0802,-4.0461;-.7749,4.7697,-2.8091;.5241,3.6907,-4.6204;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1229941 0.0851127 0.0760534</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73792 -24.73606 -24.73536 -24.73479 -24.73312 -24.73286 -19.20227 -19.19088 -19.17346 -19.13397 -19.12655 -14.33321 -10.45457 -10.45229 -10.32552 -10.32056 -10.29463 -10.28773 -10.24755 -10.24069 -10.23195 -10.20731 -10.20247 -10.20167 -10.19715 -10.19568 -10.18795 -10.18256 -10.18173 -10.17928 -10.17898 -10.17886 -10.17826 -10.17809 -10.17572 -10.17352 -10.15918 -10.15917 -1.35558 -1.35001 -1.26273 -1.26022 -1.25842 -1.25639 -1.14923 -1.14157 -1.10142 -1.05835 -1.04839 -0.93644 -0.90232 -0.88264 -0.86558 -0.85251 -0.81987 -0.80703 -0.77602 -0.75941 -0.75493 -0.74346 -0.74283 -0.73263 -0.71607 -0.69574 -0.68543 -0.66420 -0.65445 -0.64024 -0.63853 -0.63277 -0.62821 -0.62304 -0.61710 -0.61192 -0.60611 -0.59618 -0.58696 -0.57148 -0.56281 -0.55541 -0.55302 -0.52206 -0.51947 -0.50702 -0.50377 -0.50215 -0.50084 -0.49848 -0.49683 -0.49454 -0.49105 -0.48730 -0.48170 -0.47978 -0.47847 -0.46799 -0.46506 -0.45953 -0.45909 -0.45371 -0.45202 -0.44864 -0.44795 -0.44089 -0.43985 -0.43479 -0.43093 -0.43001 -0.42704 -0.42007 -0.41711 -0.41415 -0.40826 -0.39945 -0.39745 -0.39239 -0.38970 -0.38470 -0.38332 -0.37928 -0.37746 -0.37393 -0.36840 -0.36061 -0.35726 -0.35232 -0.34873 -0.34560 -0.34072 -0.33184 -0.32766 -0.31185 -0.30527 -0.28220 -0.27583 -0.26874 -0.26482 -0.26306 -0.23254</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4728 -1.7059 -3.7049</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-229.9657 -226.9813 -203.2347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4001 10.3755 9.2696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.9052 -6.9207 16.8259 13.4001 10.3755 9.2696</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">111.9904 -137.9775 15.6007 67.0548 -118.9744 -28.5868 38.6145 34.6398 -25.0615 -23.3235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10319.9601 -6420.5392 -4127.5881 341.3905 143.8902 -11.0532 -33.3266 36.7404 31.8470 -2994.0764 -2378.5977 -1764.3603 130.0428 168.0413 -73.4876</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H21F6NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.489173"
                                 y3="1.836943"
                                 z3="-2.395527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.216844"
                                 y3="-0.132178"
                                 z3="-1.517502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.490091"
                                 y3="1.001691"
                                 z3="-2.1888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.567992"
                                 y3="2.497612"
                                 z3="1.760443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.471274"
                                 y3="-2.176004"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.078852"
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.759481"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.114795"
                                 y3="-4.256203"
                                 z3="0.702085">
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.348563"
                                 y3="-1.618756"
                                 z3="4.108782">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.549173"
                                 y3="-4.634936"
                                 z3="3.118208">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.676272"
                                 y3="-3.312229"
                                 z3="4.827023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C26H21F6NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">520.2723191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4892,1.8369,-2.3955;3.2168,-.1322,-1.5175;1.4901,1.0017,-2.1888;3.568,2.4976,1.7604;4.2889,.6241,.9367;4.7848,2.5011,-.044;-2.9375,-.016,-.6085;-3.279,1.4595,-2.2824;1.5827,1.0452,.5335;.0517,2.6997,.2513;1.6621,-2.506,-.2658;-4.2139,-3.0749,-.3998;-4.0592,2.1826,1.2315;-2.5647,2.162,1.3394;-3.2153,2.2733,-.0544;-4.7635,3.4712,1.6164;-4.876,.9413,1.5324;-1.7955,.975,1.776;-3.1516,1.2326,-1.0959;-.4889,.7537,1.558;-2.9158,-1.1112,-1.5535;.3376,1.6293,.7337;-1.5004,-1.5275,-1.9036;-3.6492,-2.2033,-.8988;-.597,-1.8087,-.8751;2.5259,1.7732,-.2213;-1.1269,-1.6521,-3.2388;.686,-2.2369,-1.1998;.1674,-2.0773,-3.5468;2.693,1.1023,-1.5944;3.813,1.8399,.6105;1.0715,-2.3759,-2.5362;1.3398,-2.715,1.07;2.0445,-1.975,2.0139;.4125,-3.6819,1.4544;1.8041,-2.1959,3.3695;.174,-3.8871,2.8121;.8653,-3.1458,3.7725;-2.0898,3.0993,1.6111;-3.1627,3.2565,-.5037;-4.9803,3.4722,2.6897;-5.7122,3.5671,1.0793;-4.1533,4.3499,1.3928;-5.8222,.975,.9842;-5.11,.912,2.6014;-4.3715,.0132,1.2704;-2.3295,.2214,2.3474;-.0091,-.1349,1.9466;-3.4611,-.829,-2.4566;-.8993,-1.6945,.1564;2.1997,2.7999,-.4033;-1.8345,-1.4242,-4.0273;.4713,-2.176,-4.5827;2.0789,-2.7054,-2.7603;2.7595,-1.2351,1.6786;-.1148,-4.2562,.7021;2.3486,-1.6188,4.1088;-.5492,-4.6349,3.1182;.6763,-3.3122,4.827;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1233091 0.0843295 0.0761782</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 984 984 984 984 984 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.04D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.94D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 983 982 983 983 983 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.79443328e-01 -6.71161603e-01 -1.45762473e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">9 9 9 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007909045 0.003605865 -0.010522342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001681089 -0.012136263 0.003547681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012217580 0.002786992 -0.002757078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949983 0.009572194 0.009771200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000472203 -0.012028471 0.004727724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009028163 0.002689469 -0.010267772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003048399 0.000758121 0.012426843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004988681 0.001078590 -0.017477155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005826447 -0.011932945 0.003335487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096891 0.012633232 -0.009555299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010145661 -0.004794415 -0.005113680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004494667 -0.004167534 0.006104823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683517 0.002451525 0.004964094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007252961 -0.000260790 0.005561847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400718 0.001504807 -0.009793262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295138 0.004405168 0.000024061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002808833 -0.003159062 0.002280915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001296508 0.001434749 0.003629177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003801634 0.009151903 0.007020830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001810967 -0.004147789 0.001080487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005920648 -0.008988654 -0.003972149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009046869 0.000688435 0.010541627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199256 0.000697490 -0.000248602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000779299 0.002502079 -0.003107917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000490424 0.002416452 0.005102204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000684231 0.004575793 -0.002169564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003502132 0.001061249 -0.004173116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005689078 0.000904073 -0.004561656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218624 -0.001597919 -0.004480251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001982452 0.003094353 0.004785595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006181176 -0.000429136 -0.003630198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003082218 -0.003031651 -0.002753505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091642 0.001671749 0.007295022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004840557 0.001348599 -0.001827711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004416999 -0.002894648 -0.001265301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004053116 0.002305079 0.002122253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040735 -0.001800557 0.002609503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039848 0.000150445 0.005140088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000933144 -0.000981725 -0.001215234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314867 -0.001381598 -0.000718343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000180737 -0.000116899 0.002287204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145472 0.000151593 -0.000727165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314786 0.000543794 -0.001025697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001705921 0.000666082 -0.001073366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222305 0.001032249 0.002023248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001253213 -0.001320279 -0.002179235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153446 -0.000294309 0.000534522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495522 -0.000683051 -0.001323277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162675 0.001936639 0.000414425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230210 0.000014975 -0.001040451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058098 -0.002633315 0.000784471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667979 0.000566694 -0.000370738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038774 -0.000349932 -0.001474300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292712 -0.000160629 0.001228309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097239 0.000471057 -0.002081990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328701 0.000382432 -0.001496927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214389 0.000557488 0.000710461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001207479 -0.000599814 0.000810886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023338 0.000079975 0.001538296</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017477155</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004494923</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97872640706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881289741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086490348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881256022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000337189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881378654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001226320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881381746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.97881383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026559326386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.417205842842e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.411579623137e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1040724.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  9 02:45:44 2024</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.039987 0.013118 -0.030560 -0.059708 -0.032588 -0.069553 0.272470 -0.258621 0.324609 -0.185915 0.011746 -0.312460 -0.128127 0.597474 -0.133908 -0.237270 -0.677342 -0.206680 -0.267058 -0.016348 0.392199 -1.040906 0.609217 -0.567535 -0.040453 -1.179899 -0.403534 -0.706988 -0.061547 0.456074 0.682239 0.023233 0.133818 -0.134000 -0.183884 -0.103535 -0.117468 -0.244736 0.207213 0.200393 0.170029 0.163919 0.159200 0.169503 0.165187 0.150766 0.199396 0.256074 0.242681 0.184486 0.334812 0.158518 0.164960 0.164833 0.178918 0.175508 0.158869 0.162122 0.157022</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73794 -24.73595 -24.73581 -24.73495 -24.73311 -24.73305 -19.20047 -19.19021 -19.17181 -19.13850 -19.12883 -14.33506 -10.45750 -10.45490 -10.32897 -10.32343 -10.29693 -10.28961 -10.24912 -10.24164 -10.23428 -10.21117 -10.20722 -10.20484 -10.20090 -10.19917 -10.19094 -10.18471 -10.18442 -10.18205 -10.18170 -10.18120 -10.18092 -10.18057 -10.17781 -10.17659 -10.16168 -10.16099 -1.34689 -1.34135 -1.25829 -1.25593 -1.25346 -1.25270 -1.13882 -1.13048 -1.08957 -1.05605 -1.04266 -0.93556 -0.89718 -0.87949 -0.86273 -0.84884 -0.81609 -0.80707 -0.77232 -0.75789 -0.75344 -0.74234 -0.74143 -0.73099 -0.71370 -0.69522 -0.68454 -0.66122 -0.64997 -0.63547 -0.63409 -0.62906 -0.62579 -0.61885 -0.61593 -0.60669 -0.60245 -0.59383 -0.58330 -0.56974 -0.55954 -0.55367 -0.55069 -0.52180 -0.51847 -0.50460 -0.50260 -0.49971 -0.49857 -0.49616 -0.49532 -0.49224 -0.48779 -0.48430 -0.47815 -0.47731 -0.47638 -0.46663 -0.46408 -0.45863 -0.45820 -0.45310 -0.45149 -0.44767 -0.44727 -0.44040 -0.44003 -0.43462 -0.43111 -0.43013 -0.42792 -0.41859 -0.41721 -0.41206 -0.40736 -0.39941 -0.39760 -0.39336 -0.39079 -0.38621 -0.38357 -0.37985 -0.37740 -0.37307 -0.36814 -0.36033 -0.35717 -0.35165 -0.34889 -0.34510 -0.33995 -0.33202 -0.32775 -0.31134 -0.30756 -0.28451 -0.27513 -0.26867 -0.26458 -0.26238 -0.23387</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07582 -0.04360 -0.02536 -0.02171 -0.01887 -0.00946 -0.00082 0.00259 0.00972 0.01153 0.01307 0.01935 0.02284 0.02486 0.02996 0.03096 0.03306 0.03644 0.04163 0.04369 0.04625 0.04734 0.04951 0.05141 0.05266 0.05401 0.05904 0.06081 0.06628 0.07070 0.07301 0.07446 0.07778 0.07876 0.08175 0.08444 0.09019 0.09221 0.09458 0.09715 0.09836 0.10165 0.10378 0.10926 0.11140 0.11355 0.11521 0.11608 0.11797 0.11868 0.12269 0.12323 0.12531 0.12646 0.12794 0.13152 0.13325 0.13753 0.13786 0.14026 0.14213 0.14338 0.14610 0.14810 0.15173 0.15610 0.15711 0.15717 0.16080 0.16135 0.16613 0.16780 0.16907 0.17064 0.17097 0.17482 0.17646 0.17986 0.18278 0.18409 0.18551 0.18623 0.18714 0.19192 0.19313 0.19586 0.19826 0.20011 0.20142 0.20369 0.20593 0.20791 0.20886 0.21132 0.21201 0.21284 0.21423 0.21733 0.22179 0.22310 0.22357 0.22654 0.22687 0.22965 0.23071 0.23107 0.23152 0.23458 0.23519 0.23947 0.24140 0.24281 0.24348 0.24554 0.24860 0.24893 0.25202 0.25414 0.25528 0.25822 0.25944 0.26147 0.26337 0.26601 0.26802 0.27060 0.27109 0.27348 0.27454 0.27565 0.27803 0.28116 0.28226 0.28470 0.28680 0.28818 0.29208 0.29343 0.29618 0.30003 0.30101 0.30342 0.30512 0.30727 0.31085 0.31311 0.31503 0.31685 0.31918 0.32239 0.32537 0.32719 0.32887 0.32926 0.33304 0.33561 0.33812 0.34327 0.34403 0.34605 0.34877 0.35144 0.35569 0.35948 0.36218 0.36430 0.36568 0.36793 0.36846 0.37336 0.37468 0.37733 0.38098 0.38302 0.38407 0.38882 0.39049 0.39594 0.39949 0.40205 0.40422 0.40849 0.41082 0.41408 0.41627 0.41864 0.42263 0.42829 0.42974 0.43622 0.43842 0.43900 0.44341 0.44594 0.45190 0.45599 0.45733 0.45996 0.46343 0.46912 0.47582 0.47984 0.48378 0.48622 0.48928 0.49608 0.50055 0.50436 0.50842 0.51094 0.51603 0.51903 0.52586 0.53261 0.53699 0.53858 0.54669 0.55084 0.55633 0.56258 0.56423 0.56898 0.57142 0.57628 0.57994 0.58352 0.58531 0.59066 0.59321 0.59722 0.60057 0.60705 0.60797 0.61391 0.61637 0.61807 0.61983 0.62638 0.63213 0.63838 0.64171 0.64379 0.65117 0.65602 0.65953 0.66277 0.66438 0.66660 0.66927 0.67222 0.67491 0.67891 0.68481 0.68798 0.69155 0.69232 0.69697 0.69740 0.70073 0.70248 0.71033 0.71298 0.71530 0.71907 0.72207 0.72465 0.72738 0.73073 0.73222 0.73497 0.74311 0.74809 0.75000 0.75074 0.75225 0.75421 0.75696 0.76130 0.76354 0.76749 0.77814 0.78043 0.78213 0.78667 0.79350 0.79444 0.79801 0.79941 0.80531 0.80637 0.81214 0.81416 0.81755 0.82043 0.82503 0.83242 0.83249 0.83650 0.83908 0.84945 0.85018 0.85362 0.85714 0.86355 0.86595 0.87277 0.87459 0.88804 0.89159 0.89404 0.90151 0.90811 0.91768 0.92187 0.93196 0.93385 0.93982 0.95323 0.95833 0.96609 0.96661 0.97398 0.98118 0.98434 0.99786 1.00216 1.01346 1.01645 1.02639 1.02776 1.03689 1.04363 1.05501 1.05737 1.06104 1.06343 1.06738 1.07196 1.07409 1.08090 1.08963 1.09432 1.09727 1.10080 1.10782 1.10923 1.11620 1.12144 1.12369 1.12907 1.14832 1.15805 1.16114 1.16408 1.16834 1.17804 1.18364 1.18603 1.19459 1.19756 1.21465 1.21734 1.22875 1.23147 1.23974 1.24826 1.25354 1.25536 1.26381 1.27489 1.28756 1.30152 1.31175 1.31571 1.31894 1.32676 1.33175 1.33836 1.34049 1.36181 1.36437 1.37764 1.38286 1.39141 1.39819 1.40279 1.40821 1.40863 1.41337 1.42223 1.42915 1.43061 1.43690 1.44248 1.44586 1.45301 1.45578 1.45984 1.46562 1.47204 1.47868 1.48035 1.48726 1.48881 1.49542 1.49796 1.50125 1.50686 1.50922 1.51489 1.52016 1.52193 1.52435 1.52634 1.53093 1.53895 1.54081 1.54202 1.54559 1.55322 1.55775 1.56257 1.56710 1.56939 1.57272 1.58253 1.58574 1.59099 1.59548 1.60027 1.60228 1.60534 1.61199 1.61813 1.61986 1.63164 1.63797 1.64198 1.64419 1.64630 1.65781 1.66180 1.66485 1.66847 1.67068 1.67310 1.68697 1.68855 1.69546 1.69700 1.70321 1.71324 1.71749 1.72334 1.73049 1.73416 1.73979 1.74413 1.74796 1.75007 1.75794 1.76317 1.76386 1.76826 1.77346 1.77931 1.78588 1.78915 1.79966 1.80884 1.81210 1.81999 1.82879 1.83122 1.84075 1.84458 1.84556 1.84968 1.85430 1.86924 1.87850 1.88080 1.88583 1.89810 1.90285 1.90642 1.91492 1.91878 1.92208 1.92880 1.93454 1.93923 1.94283 1.95427 1.95793 1.96514 1.96626 1.97244 1.98029 1.98427 1.98772 1.99506 1.99947 2.01037 2.01326 2.02125 2.02515 2.02892 2.03207 2.04502 2.04654 2.05307 2.06352 2.06926 2.06992 2.08051 2.08285 2.08938 2.10265 2.10517 2.11150 2.11851 2.12340 2.12427 2.12959 2.13279 2.14012 2.15272 2.15608 2.17130 2.18445 2.18822 2.19654 2.20221 2.20993 2.21799 2.22910 2.23714 2.24259 2.25571 2.26876 2.27455 2.28643 2.29403 2.31824 2.33565 2.34239 2.34653 2.36461 2.40054 2.41392 2.41725 2.43643 2.44293 2.44753 2.45862 2.46916 2.47908 2.48560 2.49911 2.51270 2.52809 2.53198 2.53468 2.54153 2.55651 2.55867 2.56353 2.58219 2.59337 2.60722 2.62519 2.63359 2.63561 2.65290 2.66788 2.67251 2.68402 2.68484 2.71253 2.71696 2.72064 2.73520 2.74091 2.74121 2.75285 2.75881 2.76297 2.76648 2.77103 2.77908 2.78560 2.79184 2.79620 2.79998 2.80863 2.81335 2.81644 2.82278 2.82395 2.83080 2.83326 2.83708 2.84289 2.85240 2.85351 2.85690 2.86105 2.86813 2.87270 2.87430 2.88914 2.89057 2.89769 2.90501 2.90846 2.92145 2.92817 2.93674 2.94344 2.94720 2.95034 2.95247 2.96159 2.96890 2.97588 2.98036 2.98490 2.99449 2.99961 3.00580 3.01162 3.02785 3.03603 3.04366 3.05227 3.05956 3.07363 3.08649 3.09750 3.10225 3.10690 3.11191 3.12572 3.13145 3.15152 3.15396 3.16041 3.16427 3.18793 3.19670 3.21115 3.21983 3.22933 3.23197 3.26025 3.27596 3.28984 3.30473 3.32175 3.34858 3.36162 3.36488 3.36635 3.38840 3.39946 3.42325 3.42410 3.45673 3.46664 3.53917 3.55828 3.56784 3.57867 3.58627 3.58818 3.61142 3.63206 3.64046 3.65157 3.65734 3.66296 3.67864 3.69362 3.69510 3.70306 3.70927 3.72550 3.72767 3.73730 3.74073 3.74387 3.75079 3.75879 3.76185 3.77099 3.77678 3.78452 3.79747 3.80119 3.82670 3.84009 3.84531 3.85422 3.85865 3.90869 3.91352 3.91622 3.91975 3.95325 3.95823 3.99693 4.00233 4.02106 4.03168 4.03858 4.06350 4.07181 4.08917 4.10036 4.11134 4.11687 4.12622 4.15589 4.15944 4.16814 4.17783 4.18298 4.19271 4.19757 4.19931 4.20192 4.23744 4.27423 4.29365 4.32435 4.35416 4.57044 4.57992 4.62445 4.64766 4.68424 4.84177 4.86238 4.92549 4.93648 4.94871 4.95666 5.10518 5.12795 5.17043 5.19328 5.19863 5.24490 5.29085 5.42724 5.44483 5.49136 5.65525 5.67158 5.90512 5.91519 5.92652 6.32488 6.33537 6.35162 6.36053 6.37976 6.38649 6.40230 6.40977 6.41905 6.43459 6.45276 6.46338 6.48874 6.50998 6.75841 6.76973 6.78324 6.79775 23.50183 23.56077 23.63582 23.66709 23.75965 23.79144 23.80238 23.81876 23.87553 23.89849 23.90302 23.95781 23.96259 23.97254 23.98442 23.99434 24.00433 24.00633 24.07628 24.07983 24.09882 24.10484 24.18729 24.19698 24.24127 24.35259 35.87686 49.91592 49.93573 49.99624 50.02316 50.02735 66.74284 66.76114 66.77947 66.79625 66.81464 66.82585</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.041948 0.020084 -0.029078 -0.060503 -0.028745 -0.070310 0.250452 -0.263457 0.305045 -0.186733 0.000136 -0.307310 -0.145841 0.636041 -0.150648 -0.233145 -0.660650 -0.274164 -0.255161 0.053024 0.396210 -0.956960 0.612218 -0.568061 -0.053893 -1.234836 -0.420184 -0.683377 -0.085273 0.431553 0.690061 0.021364 0.151237 -0.150812 -0.190245 -0.097086 -0.136109 -0.254250 0.207837 0.202726 0.171559 0.165754 0.160667 0.169387 0.167067 0.149698 0.201689 0.269482 0.244485 0.185056 0.336341 0.160278 0.166920 0.166545 0.187406 0.174789 0.160520 0.164076 0.159071</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.48350206e-01 7.40826594e-01 1.44173476e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9021 1.8830 3.6645</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5379</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-231.1507 -227.2396 -203.8164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.7502 -10.2143 9.7422</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4151 -6.5040 16.9191 -14.7502 -10.2143 9.7422</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.0290 136.8781 -10.7943 64.0967 123.8268 24.7502 39.4528 -37.5034 14.0520 -24.5488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10417.9119 -6325.0515 -4190.8191 -360.8483 -155.7165 -42.9215 -48.9446 -51.8902 48.3322 -3005.6459 -2427.4035 -1750.2019 158.5417 -158.7592 88.1577</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="819">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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                  <atom elementType="H"
                        id="a40"
                        x3="-3.162674"
                        y3="3.256507"
                        z3="-0.503656">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.980262"
                        y3="3.472186"
                        z3="2.689724">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.712186"
                        y3="3.567122"
                        z3="1.079325">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.153321"
                        y3="4.349902"
                        z3="1.392806">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.822207"
                        y3="0.974993"
                        z3="0.984172">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.109957"
                        y3="0.911966"
                        z3="2.601401">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.371508"
                        y3="0.013204"
                        z3="1.270435">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.329489"
                        y3="0.221435"
                        z3="2.347427">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.009126"
                        y3="-0.134859"
                        z3="1.946606">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.461139"
                        y3="-0.828998"
                        z3="-2.456566">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.899296"
                        y3="-1.694487"
                        z3="0.156397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="2.199732"
                        y3="2.799854"
                        z3="-0.403331">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.834476"
                        y3="-1.424198"
                        z3="-4.027322">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="0.471274"
                        y3="-2.176004"
                        z3="-4.582652">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="2.078852"
                        y3="-2.705425"
                        z3="-2.760344">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="2.759481"
                        y3="-1.235066"
                        z3="1.678628">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.114795"
                        y3="-4.256203"
                        z3="0.702085">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="2.348563"
                        y3="-1.618756"
                        z3="4.108782">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.549173"
                        y3="-4.634936"
                        z3="3.118208">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="0.676272"
                        y3="-3.312229"
                        z3="4.827023">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C26H21F6NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4892,1.8369,-2.3955;3.2168,-.1322,-1.5175;1.4901,1.0017,-2.1888;3.568,2.4976,1.7604;4.2889,.6241,.9367;4.7848,2.5011,-.044;-2.9375,-.016,-.6085;-3.279,1.4595,-2.2824;1.5827,1.0452,.5335;.0517,2.6997,.2513;1.6621,-2.506,-.2658;-4.2139,-3.0749,-.3998;-4.0592,2.1826,1.2315;-2.5647,2.162,1.3394;-3.2153,2.2733,-.0544;-4.7635,3.4712,1.6164;-4.876,.9413,1.5324;-1.7955,.975,1.776;-3.1516,1.2326,-1.0959;-.4889,.7537,1.558;-2.9158,-1.1112,-1.5535;.3376,1.6293,.7337;-1.5004,-1.5275,-1.9036;-3.6492,-2.2033,-.8988;-.597,-1.8087,-.8751;2.5259,1.7732,-.2213;-1.1269,-1.6521,-3.2388;.686,-2.2369,-1.1998;.1674,-2.0773,-3.5468;2.693,1.1023,-1.5944;3.813,1.8399,.6105;1.0715,-2.3759,-2.5362;1.3398,-2.715,1.07;2.0445,-1.975,2.0139;.4125,-3.6819,1.4544;1.8041,-2.1959,3.3695;.174,-3.8871,2.8121;.8653,-3.1458,3.7725;-2.0898,3.0993,1.6111;-3.1627,3.2565,-.5037;-4.9803,3.4722,2.6897;-5.7122,3.5671,1.0793;-4.1533,4.3499,1.3928;-5.8222,.975,.9842;-5.11,.912,2.6014;-4.3715,.0132,1.2704;-2.3295,.2214,2.3474;-.0091,-.1349,1.9466;-3.4611,-.829,-2.4566;-.8993,-1.6945,.1564;2.1997,2.7999,-.4033;-1.8345,-1.4242,-4.0273;.4713,-2.176,-4.5827;2.0789,-2.7054,-2.7603;2.7595,-1.2351,1.6786;-.1148,-4.2562,.7021;2.3486,-1.6188,4.1088;-.5492,-4.6349,3.1182;.6763,-3.3122,4.827;</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">Optimization CONF20 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "opt-b3lyp-pople.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 23 23 25 25 26 26 26 27 27 28 29 29 32 33 33 34 34 35 35 36 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 30 30 31 31 31 19 21 19 22 26 22 28 33 24 14 15 16 17 15 18 39 19 40 41 42 43 44 45 46 20 47 22 48 23 24 49 25 27 28 50 30 31 51 29 52 32 32 53 54 34 35 36 55 37 56 38 57 38 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3473 1.3432 1.3455 1.3472 1.3458 1.3454 1.3574 1.4467 1.2148 1.3897 1.4105 1.2084 1.3775 1.3899 1.1522 1.4986 1.5407 1.5181 1.5161 1.5422 1.4802 1.0853 1.4737 1.0823 1.095 1.0944 1.0929 1.0941 1.0947 1.0883 1.3431 1.0861 1.4592 1.082 1.5164 1.4694 1.092 1.3975 1.3921 1.391 1.0809 1.5374 1.5339 1.0925 1.3967 1.0837 1.3977 1.3885 1.084 1.0834 1.391 1.3938 1.3944 1.0822 1.3937 1.0834 1.395 1.0844 1.3963 1.0844 1.0842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">19 22 28 14 14 15 15 16 13 13 15 15 18 13 13 14 14 19 13 13 13 41 41 42 13 13 13 44 44 45 14 14 20 7 7 8 18 18 22 7 7 7 23 23 24 9 9 10 21 21 25 23 23 28 9 9 9 30 30 31 23 23 29 11 11 25 27 27 32 1 1 1 2 2 3 4 4 4 5 5 6 28 28 29 11 11 34 33 33 36 33 33 37 34 34 38 35 35 38 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">7 9 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">21 26 33 16 17 16 17 17 18 39 18 39 39 19 40 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 8 15 15 22 48 48 23 24 49 24 49 49 10 20 20 25 27 27 28 50 50 30 31 51 31 51 51 29 52 52 25 32 32 32 53 53 2 3 26 3 26 26 5 6 26 6 26 26 29 54 54 34 35 35 36 55 55 37 56 56 38 57 57 38 58 58 37 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">117.6564 117.3377 121.1152 117.1345 120.7768 114.5691 120.5891 113.2501 123.399 116.2651 122.9314 110.3987 113.039 124.8879 115.248 124.7167 114.8438 110.2479 109.947 110.6154 111.8113 108.0216 108.0826 108.2455 109.9488 109.3232 113.6244 107.7748 107.8502 108.141 126.1424 117.1393 116.7007 122.6237 113.7439 123.6323 122.944 120.5598 116.3931 111.8795 105.3137 109.6986 111.3902 110.2514 108.1358 121.7877 109.6691 128.5384 119.2578 119.7657 120.962 119.1023 120.0168 120.8809 108.9926 107.0596 112.0 114.3351 107.0794 107.4574 119.1681 120.26 120.5716 123.7384 115.6848 120.5425 120.5518 119.8831 119.5651 107.742 107.8431 110.9399 107.7694 113.0983 109.2669 107.366 107.8633 109.3605 107.845 112.8843 111.3245 119.6661 118.9819 121.3482 117.0466 121.5743 121.2603 119.2144 119.2219 121.5611 118.991 120.002 121.0059 120.3129 119.4635 120.2226 120.4742 119.3814 120.1426 119.7359 120.1852 120.0782</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4845</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8629</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">21 21 19 19 19 26 26 22 22 22 33 33 28 28 16 16 17 17 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 18 18 39 39 13 13 15 15 39 39 13 13 14 14 40 40 14 14 47 47 18 18 48 48 7 7 24 24 49 49 21 21 27 27 21 21 25 25 23 23 50 50 9 9 9 31 31 31 51 51 51 9 9 9 30 30 30 51 51 51 23 23 52 52 11 11 25 25 27 27 53 53 11 11 35 35 11 11 34 34 33 33 55 55 33 33 56 56 34 34 57 57 35 35 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">7 7 7 7 7 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">19 19 21 21 21 22 22 26 26 26 28 28 33 33 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">8 15 23 24 49 10 20 30 31 51 25 32 34 35 18 39 18 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 40 19 40 20 47 20 47 20 47 7 8 7 8 7 8 22 48 22 48 9 10 9 10 25 27 25 27 25 27 28 50 28 50 29 52 29 52 11 32 11 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 32 53 32 53 29 54 29 54 28 54 28 54 36 55 36 55 37 56 37 56 38 57 38 57 38 58 38 58 37 59 37 59 36 59 36 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-2.4479 177.4681 100.0819 -138.7561 -22.5996 2.1407 -178.587 -108.0313 127.8109 10.2667 17.522 -164.6032 -129.0279 54.888 143.3197 -4.6876 -1.9151 -149.9224 -138.7478 3.9367 2.0093 144.6938 -88.0316 152.7485 32.0279 -156.6038 84.1763 -36.5442 59.7456 -59.4743 179.8052 -153.7692 88.1041 -32.793 -81.4744 160.399 39.5019 59.7564 -58.3703 -179.2674 0.058 -141.6409 137.6481 -4.0508 160.6671 -20.9166 86.1959 -95.3878 -50.4167 127.9995 -48.4786 131.4364 24.1153 -155.9697 167.2825 -12.8025 -5.7839 178.0416 175.7937 -0.3808 -171.3238 7.8854 4.9989 -175.7919 51.7826 -129.5867 -65.7955 112.8353 174.1489 -7.2203 177.6981 -2.1816 -0.9157 179.2045 -177.9844 1.8349 0.6224 -179.5582 178.2126 0.4364 -1.9088 -179.6849 174.1241 -64.6828 55.3537 -66.129 55.0641 175.1006 52.7784 173.9715 -65.992 -61.9837 57.4693 178.9253 177.1923 -63.3548 58.1012 58.4986 177.9516 -60.5924 0.1561 -179.8488 -179.6627 0.3324 -177.6231 1.6823 0.3249 179.6303 -0.6252 -179.9138 179.3797 0.0911 -176.8932 3.6783 -0.796 179.7755 177.1544 -3.2172 1.2347 -179.1369 -0.152 -179.781 179.2626 -0.3663 -0.7323 179.7491 179.6432 0.1245 0.6379 -179.6799 -179.7359 -0.0537 -0.1897 -179.8722 179.3253 -0.3572</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00034 0.00146 0.00198 0.00228 0.00276 0.00335 0.00470 0.00562 0.00578 0.01170 0.01500 0.01603 0.01644 0.01728 0.01749 0.01781 0.01842 0.01895 0.01933 0.01951 0.02036 0.02094 0.02183 0.02260 0.02284 0.02317 0.02390 0.02467 0.02558 0.02607 0.02744 0.02784 0.02951 0.02976 0.03084 0.03140 0.03321 0.03833 0.04194 0.04350 0.04462 0.04541 0.04563 0.04672 0.05525 0.05650 0.05852 0.06093 0.06240 0.06774 0.06784 0.07517 0.08046 0.08746 0.08954 0.09192 0.09798 0.10146 0.10313 0.10435 0.10716 0.10805 0.11136 0.11366 0.11448 0.11652 0.11802 0.12002 0.12122 0.12132 0.12326 0.12370 0.12438 0.12554 0.12755 0.13831 0.14345 0.14889 0.14993 0.15593 0.15975 0.16608 0.16794 0.17048 0.17322 0.17700 0.17988 0.18442 0.18962 0.19241 0.19403 0.19513 0.19695 0.19973 0.21213 0.22048 0.22189 0.22406 0.22584 0.22853 0.23533 0.23708 0.24336 0.24635 0.25123 0.25274 0.26194 0.26286 0.27715 0.28204 0.28711 0.29510 0.29683 0.30556 0.31688 0.32307 0.32411 0.32638 0.32868 0.32948 0.33022 0.33262 0.33309 0.33580 0.33652 0.33957 0.34095 0.34107 0.34228 0.34881 0.35043 0.35337 0.35390 0.35480 0.35570 0.35654 0.35712 0.35756 0.35769 0.35874 0.35950 0.36066 0.36125 0.36209 0.36257 0.36509 0.37341 0.39341 0.39421 0.40823 0.41060 0.41802 0.43044 0.44276 0.46003 0.46247 0.46520 0.47199 0.47779 0.48669 0.50887 0.51334 0.51790 0.51967 0.56622 0.62009 0.80900 0.83101 1.05331 1.25051 2.15754</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.93 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00038480 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="301">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000049 0.000008 0.001923 0.000385</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.239727e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1000</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">962</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">962</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4700.0133340817</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0793751732</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H21F6NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1233091 0.0843295 0.0761782</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.04D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.94D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 983 982 983 983 983 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383416</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.97881383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026559326654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.417205842585e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.411579620301e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">18269 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1415577600 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 720000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 1.14D-13 1.00D-09 XBig12= 3.54D+02 6.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 88 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 1.14D-13 1.00D-09 XBig12= 6.01D+01 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 1.14D-13 1.00D-09 XBig12= 1.17D+00 8.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 1.14D-13 1.00D-09 XBig12= 7.00D-03 6.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 4 Test12= 1.14D-13 1.00D-09 XBig12= 1.92D-05 3.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">167 vectors produced by pass 5 Test12= 1.14D-13 1.00D-09 XBig12= 3.53D-08 9.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 6 Test12= 1.14D-13 1.00D-09 XBig12= 5.40D-11 3.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 1.14D-13 1.00D-09 XBig12= 7.39D-14 2.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 8 Test12= 1.14D-13 1.00D-09 XBig12= 1.19D-16 1.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1129 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 438.21 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">462.722 -1.014 379.910 -11.839 -12.357 471.992</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">505.476 9.110 424.793 -15.293 -25.154 530.469</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT498927S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  9 21:17:59 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73794 -24.73595 -24.73581 -24.73495 -24.73311 -24.73305 -19.20047 -19.19021 -19.17181 -19.13850 -19.12883 -14.33506 -10.45750 -10.45490 -10.32897 -10.32343 -10.29693 -10.28961 -10.24912 -10.24164 -10.23428 -10.21117 -10.20722 -10.20484 -10.20090 -10.19917 -10.19094 -10.18471 -10.18442 -10.18205 -10.18170 -10.18120 -10.18092 -10.18057 -10.17781 -10.17659 -10.16168 -10.16099 -1.34689 -1.34135 -1.25829 -1.25593 -1.25346 -1.25270 -1.13882 -1.13048 -1.08957 -1.05605 -1.04266 -0.93556 -0.89718 -0.87949 -0.86273 -0.84884 -0.81609 -0.80707 -0.77232 -0.75789 -0.75344 -0.74234 -0.74143 -0.73099 -0.71370 -0.69522 -0.68454 -0.66122 -0.64997 -0.63547 -0.63409 -0.62906 -0.62579 -0.61885 -0.61593 -0.60669 -0.60245 -0.59383 -0.58330 -0.56974 -0.55954 -0.55367 -0.55069 -0.52180 -0.51847 -0.50460 -0.50260 -0.49971 -0.49857 -0.49616 -0.49532 -0.49224 -0.48779 -0.48430 -0.47815 -0.47731 -0.47638 -0.46663 -0.46408 -0.45863 -0.45820 -0.45310 -0.45149 -0.44767 -0.44727 -0.44040 -0.44003 -0.43462 -0.43111 -0.43013 -0.42792 -0.41859 -0.41721 -0.41206 -0.40736 -0.39941 -0.39760 -0.39336 -0.39079 -0.38621 -0.38357 -0.37985 -0.37740 -0.37307 -0.36814 -0.36033 -0.35717 -0.35165 -0.34889 -0.34510 -0.33995 -0.33202 -0.32775 -0.31134 -0.30756 -0.28451 -0.27513 -0.26867 -0.26458 -0.26238 -0.23387</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07582 -0.04360 -0.02536 -0.02171 -0.01887 -0.00946 -0.00082 0.00259 0.00972 0.01153 0.01307 0.01935 0.02284 0.02486 0.02996 0.03096 0.03306 0.03644 0.04163 0.04369 0.04625 0.04734 0.04951 0.05141 0.05266 0.05401 0.05904 0.06081 0.06628 0.07070 0.07301 0.07446 0.07778 0.07876 0.08175 0.08444 0.09019 0.09221 0.09458 0.09715 0.09836 0.10165 0.10378 0.10926 0.11140 0.11355 0.11521 0.11608 0.11797 0.11868 0.12269 0.12323 0.12531 0.12646 0.12794 0.13152 0.13325 0.13753 0.13786 0.14026 0.14213 0.14338 0.14610 0.14810 0.15173 0.15610 0.15711 0.15717 0.16080 0.16135 0.16613 0.16780 0.16907 0.17064 0.17097 0.17482 0.17646 0.17986 0.18278 0.18409 0.18551 0.18623 0.18714 0.19192 0.19313 0.19586 0.19826 0.20011 0.20142 0.20369 0.20593 0.20791 0.20886 0.21132 0.21201 0.21284 0.21423 0.21733 0.22179 0.22310 0.22357 0.22654 0.22687 0.22965 0.23071 0.23107 0.23152 0.23458 0.23519 0.23947 0.24140 0.24281 0.24348 0.24554 0.24860 0.24893 0.25202 0.25414 0.25528 0.25822 0.25944 0.26147 0.26337 0.26601 0.26802 0.27060 0.27109 0.27348 0.27454 0.27565 0.27803 0.28116 0.28226 0.28470 0.28680 0.28818 0.29208 0.29343 0.29618 0.30003 0.30101 0.30342 0.30512 0.30727 0.31085 0.31311 0.31503 0.31685 0.31918 0.32239 0.32537 0.32719 0.32887 0.32926 0.33304 0.33561 0.33812 0.34327 0.34403 0.34605 0.34877 0.35144 0.35569 0.35948 0.36218 0.36430 0.36568 0.36793 0.36846 0.37336 0.37468 0.37733 0.38098 0.38302 0.38407 0.38882 0.39049 0.39594 0.39949 0.40205 0.40422 0.40849 0.41082 0.41408 0.41627 0.41864 0.42263 0.42829 0.42974 0.43622 0.43842 0.43900 0.44341 0.44594 0.45190 0.45599 0.45733 0.45996 0.46343 0.46912 0.47582 0.47984 0.48378 0.48622 0.48928 0.49608 0.50055 0.50436 0.50842 0.51094 0.51603 0.51903 0.52586 0.53261 0.53699 0.53858 0.54669 0.55084 0.55633 0.56258 0.56423 0.56898 0.57142 0.57628 0.57994 0.58352 0.58531 0.59066 0.59321 0.59722 0.60057 0.60705 0.60797 0.61391 0.61637 0.61807 0.61983 0.62638 0.63213 0.63838 0.64171 0.64379 0.65117 0.65602 0.65953 0.66277 0.66438 0.66660 0.66927 0.67222 0.67491 0.67891 0.68481 0.68798 0.69155 0.69232 0.69697 0.69740 0.70073 0.70248 0.71033 0.71298 0.71530 0.71907 0.72207 0.72465 0.72738 0.73073 0.73222 0.73497 0.74311 0.74809 0.75000 0.75074 0.75225 0.75421 0.75696 0.76130 0.76354 0.76749 0.77814 0.78043 0.78213 0.78667 0.79350 0.79444 0.79801 0.79941 0.80531 0.80637 0.81214 0.81416 0.81755 0.82043 0.82503 0.83242 0.83249 0.83650 0.83908 0.84945 0.85018 0.85362 0.85714 0.86355 0.86595 0.87277 0.87459 0.88804 0.89159 0.89404 0.90151 0.90811 0.91768 0.92187 0.93196 0.93385 0.93982 0.95323 0.95833 0.96609 0.96661 0.97398 0.98118 0.98434 0.99786 1.00216 1.01346 1.01645 1.02639 1.02776 1.03689 1.04363 1.05501 1.05737 1.06104 1.06343 1.06738 1.07196 1.07409 1.08090 1.08963 1.09432 1.09727 1.10080 1.10782 1.10923 1.11620 1.12144 1.12369 1.12907 1.14832 1.15805 1.16114 1.16408 1.16834 1.17804 1.18364 1.18603 1.19459 1.19756 1.21465 1.21734 1.22875 1.23147 1.23974 1.24826 1.25354 1.25536 1.26381 1.27489 1.28756 1.30152 1.31175 1.31571 1.31894 1.32676 1.33175 1.33836 1.34049 1.36181 1.36437 1.37764 1.38286 1.39141 1.39819 1.40279 1.40821 1.40863 1.41337 1.42223 1.42915 1.43061 1.43690 1.44248 1.44586 1.45301 1.45578 1.45984 1.46562 1.47204 1.47868 1.48035 1.48726 1.48881 1.49542 1.49796 1.50125 1.50686 1.50922 1.51489 1.52016 1.52193 1.52435 1.52634 1.53093 1.53895 1.54081 1.54202 1.54559 1.55322 1.55775 1.56257 1.56710 1.56939 1.57272 1.58253 1.58574 1.59099 1.59548 1.60027 1.60228 1.60534 1.61199 1.61813 1.61986 1.63164 1.63797 1.64198 1.64419 1.64630 1.65781 1.66180 1.66485 1.66847 1.67068 1.67310 1.68697 1.68855 1.69546 1.69700 1.70321 1.71324 1.71749 1.72334 1.73049 1.73416 1.73979 1.74413 1.74796 1.75007 1.75794 1.76317 1.76386 1.76826 1.77346 1.77931 1.78588 1.78915 1.79966 1.80884 1.81210 1.81999 1.82879 1.83122 1.84075 1.84458 1.84556 1.84968 1.85430 1.86924 1.87850 1.88080 1.88583 1.89810 1.90285 1.90642 1.91492 1.91878 1.92208 1.92880 1.93454 1.93923 1.94283 1.95427 1.95793 1.96514 1.96626 1.97244 1.98029 1.98427 1.98772 1.99506 1.99947 2.01037 2.01326 2.02125 2.02515 2.02892 2.03207 2.04502 2.04654 2.05307 2.06352 2.06926 2.06992 2.08051 2.08285 2.08938 2.10265 2.10517 2.11150 2.11851 2.12340 2.12427 2.12959 2.13279 2.14012 2.15272 2.15608 2.17130 2.18445 2.18822 2.19654 2.20221 2.20993 2.21799 2.22910 2.23714 2.24259 2.25571 2.26876 2.27455 2.28643 2.29403 2.31824 2.33565 2.34239 2.34653 2.36461 2.40054 2.41392 2.41725 2.43643 2.44293 2.44753 2.45862 2.46916 2.47908 2.48560 2.49911 2.51270 2.52809 2.53198 2.53468 2.54153 2.55651 2.55867 2.56353 2.58219 2.59337 2.60722 2.62519 2.63359 2.63561 2.65290 2.66788 2.67251 2.68402 2.68484 2.71253 2.71696 2.72064 2.73520 2.74091 2.74121 2.75285 2.75881 2.76297 2.76648 2.77103 2.77908 2.78560 2.79184 2.79620 2.79998 2.80863 2.81335 2.81644 2.82278 2.82395 2.83080 2.83326 2.83708 2.84289 2.85240 2.85351 2.85690 2.86105 2.86813 2.87270 2.87430 2.88914 2.89057 2.89769 2.90501 2.90846 2.92145 2.92817 2.93674 2.94344 2.94720 2.95034 2.95247 2.96159 2.96890 2.97588 2.98036 2.98490 2.99449 2.99961 3.00580 3.01162 3.02785 3.03603 3.04366 3.05227 3.05956 3.07363 3.08649 3.09750 3.10225 3.10690 3.11191 3.12572 3.13145 3.15152 3.15396 3.16041 3.16427 3.18793 3.19670 3.21115 3.21983 3.22933 3.23197 3.26025 3.27596 3.28984 3.30473 3.32175 3.34858 3.36162 3.36488 3.36635 3.38840 3.39946 3.42325 3.42410 3.45673 3.46664 3.53917 3.55828 3.56784 3.57867 3.58627 3.58818 3.61142 3.63206 3.64046 3.65157 3.65734 3.66296 3.67864 3.69362 3.69510 3.70306 3.70927 3.72550 3.72767 3.73730 3.74073 3.74387 3.75079 3.75879 3.76185 3.77099 3.77678 3.78452 3.79747 3.80119 3.82670 3.84009 3.84531 3.85422 3.85865 3.90869 3.91352 3.91622 3.91975 3.95325 3.95823 3.99693 4.00233 4.02106 4.03168 4.03858 4.06350 4.07181 4.08917 4.10036 4.11134 4.11687 4.12622 4.15589 4.15944 4.16814 4.17783 4.18298 4.19271 4.19757 4.19931 4.20192 4.23744 4.27423 4.29365 4.32435 4.35416 4.57044 4.57992 4.62445 4.64766 4.68424 4.84177 4.86238 4.92549 4.93648 4.94871 4.95666 5.10518 5.12795 5.17043 5.19328 5.19863 5.24490 5.29085 5.42724 5.44483 5.49136 5.65525 5.67158 5.90512 5.91519 5.92652 6.32488 6.33537 6.35162 6.36053 6.37976 6.38649 6.40230 6.40977 6.41905 6.43459 6.45276 6.46338 6.48874 6.50998 6.75841 6.76973 6.78324 6.79775 23.50183 23.56077 23.63582 23.66709 23.75965 23.79144 23.80238 23.81876 23.87553 23.89849 23.90302 23.95781 23.96259 23.97254 23.98442 23.99434 24.00433 24.00633 24.07628 24.07983 24.09882 24.10484 24.18729 24.19698 24.24127 24.35259 35.87686 49.91592 49.93573 49.99624 50.02316 50.02735 66.74284 66.76114 66.77947 66.79625 66.81464 66.82585</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.041948 0.020084 -0.029078 -0.060503 -0.028745 -0.070310 0.250452 -0.263457 0.305045 -0.186733 0.000136 -0.307310 -0.145841 0.636041 -0.150648 -0.233145 -0.660650 -0.274164 -0.255161 0.053024 0.396210 -0.956960 0.612218 -0.568061 -0.053893 -1.234836 -0.420184 -0.683377 -0.085273 0.431553 0.690061 0.021364 0.151237 -0.150812 -0.190245 -0.097086 -0.136109 -0.254250 0.207837 0.202726 0.171559 0.165754 0.160667 0.169387 0.167067 0.149698 0.201689 0.269482 0.244485 0.185056 0.336341 0.160278 0.166920 0.166545 0.187406 0.174789 0.160520 0.164076 0.159071</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.041948 0.020084 -0.029078 -0.060503 -0.028745 -0.070310 0.250452 -0.263457 0.305045 -0.186733 0.000136 -0.307310 -0.145841 0.843878 0.052078 0.264835 -0.174497 -0.072474 -0.255161 0.322506 0.640694 -0.956960 0.612218 -0.568061 0.131163 -0.898495 -0.259906 -0.683377 0.081647 0.431553 0.690061 0.187909 0.151237 0.036594 -0.015456 0.063434 0.027967 -0.095180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.48350549e-01 7.40826668e-01 1.44173497e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.62722319e+02 -1.01434815e+00 3.79910050e+02 -1.18390008e+01 -1.23565626e+01 4.71992292e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.7344 -0.0009 -0.0004 0.0004 6.0058 8.3254 12.6293 24.6408 28.3870</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">7.3577 24.5272 28.2234 31.0279 36.3910 38.5984 43.0986 47.2317 52.4266 58.5759 59.8502 64.0826 65.8869 72.9598 86.4932 99.6102 121.9523 128.6775 141.2705 152.3867 183.2351 189.5403 200.1392 212.5429 217.4436 227.4870 251.0526 259.3030 262.9067 272.0398 285.6093 288.0067 293.4768 315.0155 327.5308 336.9049 339.4682 376.8336 379.9285 389.7184 407.4833 417.8956 424.7068 430.5407 451.2307 476.3874 483.3118 497.3736 514.4613 522.2041 528.8246 542.3566 551.6102 562.4167 583.0120 608.4151 625.1772 633.7386 636.4520 648.4178 658.1870 676.5549 690.4424 702.4896 707.0558 708.4104 735.7009 751.9470 784.8773 789.2487 794.6222 803.9555 825.7691 844.8963 846.6235 851.6993 865.5889 885.8539 894.8548 903.1344 911.3633 930.8840 938.8106 957.2999 970.4731 975.3724 980.0929 990.3486 993.3116 1002.2347 1007.6505 1011.5730 1014.4186 1016.3435 1017.6123 1030.9111 1042.3344 1053.9097 1065.1528 1082.2097 1094.4140 1099.5931 1109.3413 1110.2932 1117.7268 1138.6724 1141.3097 1145.7645 1165.5485 1167.7552 1177.9429 1185.5260 1187.5116 1213.3718 1221.6600 1242.4821 1256.4486 1265.1095 1272.8525 1283.2651 1289.3708 1322.5170 1327.8269 1331.4362 1347.3449 1349.4694 1352.2345 1372.0514 1381.4223 1403.7255 1407.2481 1416.1333 1428.3891 1458.2515 1471.9591 1476.5450 1481.2125 1482.5181 1499.7376 1503.8890 1511.5745 1517.6870 1622.6327 1627.0437 1636.3910 1639.3683 1662.3121 1712.1312 1752.6175 2354.2189 3018.6426 3029.3930 3078.4288 3081.7447 3088.8353 3095.8499 3105.4435 3139.8087 3140.4930 3161.1885 3167.3831 3176.1020 3177.3622 3181.8372 3187.1138 3190.5650 3194.9372 3199.4461 3209.0432 3213.9537 3219.4841</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">6.4153 7.7947 10.5912 7.0366 7.7645 11.0915 8.2149 8.4648 6.8156 9.2566 7.0064 15.3736 7.6254 6.4457 6.4739 5.7318 3.7744 5.4631 5.7585 7.1100 5.2102 2.5907 4.7372 3.9078 1.7835 3.9786 4.2988 2.2323 4.4989 6.4896 2.9425 4.9169 14.5327 6.4010 16.4611 6.4817 6.5347 5.9021 2.8902 4.8330 5.3738 4.8612 3.0447 5.5907 4.0094 3.7130 4.8284 3.5221 10.9612 3.7977 17.5680 14.5862 7.6988 7.1047 7.4553 5.0544 5.8689 7.1415 5.9174 3.5679 6.2042 9.6326 3.6860 8.4067 1.9867 2.1854 6.8865 3.3456 2.6847 2.9485 6.1024 1.8077 4.7988 3.2845 1.3852 2.4891 4.3946 4.7346 4.8723 1.5107 1.4517 1.4849 3.3426 3.2990 2.2107 3.2993 1.5077 1.3641 1.3293 2.9369 1.3294 1.6954 4.9461 5.9491 3.5707 1.3642 2.0800 2.0576 6.6651 1.3428 6.1848 1.5125 1.6210 11.8489 5.8964 1.8592 2.1067 6.9160 2.2563 5.3493 1.1063 1.1510 1.1628 2.4363 3.3561 4.1996 3.6499 1.5505 3.6903 1.7933 1.9714 2.6143 1.7604 1.5227 1.8472 1.5891 1.6642 2.0062 1.5847 1.6707 1.6919 1.4164 1.2694 1.7170 2.5465 1.0428 2.3495 1.0569 1.0719 1.1875 2.3033 2.3727 5.7282 6.0809 6.1461 6.1590 7.1181 11.4536 11.1904 12.6748 1.0358 1.0409 1.1024 1.1016 1.0837 1.1024 1.0847 1.0956 1.0872 1.0879 1.0867 1.0902 1.0879 1.0891 1.0940 1.0924 1.0969 1.0970 1.0932 1.0934 1.0906</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0002 0.0028 0.0050 0.0040 0.0061 0.0097 0.0090 0.0111 0.0110 0.0187 0.0148 0.0372 0.0195 0.0202 0.0285 0.0335 0.0331 0.0533 0.0677 0.0973 0.1031 0.0548 0.1118 0.1040 0.0497 0.1213 0.1596 0.0884 0.1832 0.2830 0.1414 0.2403 0.7375 0.3743 1.0404 0.4335 0.4437 0.4938 0.2458 0.4325 0.5257 0.5002 0.3236 0.6106 0.4810 0.4965 0.6645 0.5133 1.7093 0.6102 2.8947 2.5279 1.3802 1.3241 1.4930 1.1023 1.3515 1.6899 1.4122 0.8838 1.5836 2.5978 1.0353 2.4443 0.5852 0.6462 2.1961 1.1145 0.9744 1.0821 2.2702 0.6884 1.9280 1.3814 0.5850 1.0638 1.9400 2.1891 2.2987 0.7260 0.7104 0.7581 1.7358 1.7813 1.2267 1.8493 0.8533 0.7882 0.7728 1.7381 0.7953 1.0222 2.9988 3.6206 2.1786 0.8542 1.3315 1.3466 4.4553 0.9266 4.3645 1.0775 1.1754 8.6060 4.3402 1.4203 1.6168 5.3493 1.8059 4.2979 0.9044 0.9532 0.9661 2.1134 2.9511 3.8198 3.3949 1.4621 3.5226 1.7399 1.9310 2.6940 1.8287 1.5904 1.9757 1.7050 1.7929 2.2252 1.7818 1.9396 1.9740 1.6736 1.5260 2.1512 3.2507 1.3394 3.0372 1.3686 1.4205 1.5823 3.1006 3.2200 8.8861 9.4846 9.6966 9.7525 11.5889 19.7818 20.2521 41.3890 5.5609 5.6282 6.1552 6.1640 6.0919 6.2250 6.1633 6.3638 6.3174 6.4055 6.4231 6.4795 6.4712 6.4965 6.5473 6.5522 6.5970 6.6162 6.6326 6.6545 6.6599</array>
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                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</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">99/5=1,6=200,9=1/99</scalar>
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                  <module cmlx:templateRef="l101.title">
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
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                            dictRef="x:x"
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                  <list cmlx:templateRef="rest">
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         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
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                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4700.0133340817</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0793751732</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H21F6NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1233091 0.0843295 0.0761782</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.04D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.94D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 983 982 983 983 983 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383398</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.97881383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026559326611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.417205842351e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.411579617997e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2627.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  9 21:23:55 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73794 -24.73595 -24.73581 -24.73495 -24.73311 -24.73305 -19.20047 -19.19021 -19.17181 -19.13850 -19.12883 -14.33506 -10.45750 -10.45490 -10.32897 -10.32343 -10.29693 -10.28961 -10.24912 -10.24164 -10.23428 -10.21117 -10.20722 -10.20484 -10.20090 -10.19917 -10.19094 -10.18471 -10.18442 -10.18205 -10.18170 -10.18120 -10.18092 -10.18057 -10.17781 -10.17659 -10.16168 -10.16099 -1.34689 -1.34135 -1.25829 -1.25593 -1.25346 -1.25270 -1.13882 -1.13048 -1.08957 -1.05605 -1.04266 -0.93556 -0.89718 -0.87949 -0.86273 -0.84884 -0.81609 -0.80707 -0.77232 -0.75789 -0.75344 -0.74234 -0.74143 -0.73099 -0.71370 -0.69522 -0.68454 -0.66122 -0.64997 -0.63547 -0.63409 -0.62906 -0.62579 -0.61885 -0.61593 -0.60669 -0.60245 -0.59383 -0.58330 -0.56974 -0.55954 -0.55367 -0.55069 -0.52180 -0.51847 -0.50460 -0.50260 -0.49971 -0.49857 -0.49616 -0.49532 -0.49224 -0.48779 -0.48430 -0.47815 -0.47731 -0.47638 -0.46663 -0.46408 -0.45863 -0.45820 -0.45310 -0.45149 -0.44767 -0.44727 -0.44040 -0.44003 -0.43462 -0.43111 -0.43013 -0.42792 -0.41859 -0.41721 -0.41206 -0.40736 -0.39941 -0.39760 -0.39336 -0.39079 -0.38621 -0.38357 -0.37985 -0.37740 -0.37307 -0.36814 -0.36033 -0.35717 -0.35165 -0.34889 -0.34510 -0.33995 -0.33202 -0.32775 -0.31134 -0.30756 -0.28451 -0.27513 -0.26867 -0.26458 -0.26238 -0.23387</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07582 -0.04360 -0.02536 -0.02171 -0.01887 -0.00946 -0.00082 0.00259 0.00972 0.01153 0.01307 0.01935 0.02284 0.02486 0.02996 0.03096 0.03306 0.03644 0.04163 0.04369 0.04625 0.04734 0.04951 0.05141 0.05266 0.05401 0.05904 0.06081 0.06628 0.07070 0.07301 0.07446 0.07778 0.07876 0.08175 0.08444 0.09019 0.09221 0.09458 0.09715 0.09836 0.10165 0.10378 0.10926 0.11140 0.11355 0.11521 0.11608 0.11797 0.11868 0.12269 0.12323 0.12531 0.12646 0.12794 0.13152 0.13325 0.13753 0.13786 0.14026 0.14213 0.14338 0.14610 0.14810 0.15173 0.15610 0.15711 0.15717 0.16080 0.16135 0.16613 0.16780 0.16907 0.17064 0.17097 0.17482 0.17646 0.17986 0.18278 0.18409 0.18551 0.18623 0.18714 0.19192 0.19313 0.19586 0.19826 0.20011 0.20142 0.20369 0.20593 0.20791 0.20886 0.21132 0.21201 0.21284 0.21423 0.21733 0.22179 0.22310 0.22357 0.22654 0.22687 0.22965 0.23071 0.23107 0.23152 0.23458 0.23519 0.23947 0.24140 0.24281 0.24348 0.24554 0.24860 0.24893 0.25202 0.25414 0.25528 0.25822 0.25944 0.26147 0.26337 0.26601 0.26802 0.27060 0.27109 0.27348 0.27454 0.27565 0.27803 0.28116 0.28226 0.28470 0.28680 0.28818 0.29208 0.29343 0.29618 0.30003 0.30101 0.30342 0.30512 0.30727 0.31085 0.31311 0.31503 0.31685 0.31918 0.32239 0.32537 0.32719 0.32887 0.32926 0.33304 0.33561 0.33812 0.34327 0.34403 0.34605 0.34877 0.35144 0.35569 0.35948 0.36218 0.36430 0.36568 0.36793 0.36846 0.37336 0.37468 0.37733 0.38098 0.38302 0.38407 0.38882 0.39049 0.39594 0.39949 0.40205 0.40422 0.40849 0.41082 0.41408 0.41627 0.41864 0.42263 0.42829 0.42974 0.43622 0.43842 0.43900 0.44341 0.44594 0.45190 0.45599 0.45733 0.45996 0.46343 0.46912 0.47582 0.47984 0.48378 0.48622 0.48928 0.49608 0.50055 0.50436 0.50842 0.51094 0.51603 0.51903 0.52586 0.53261 0.53699 0.53858 0.54669 0.55084 0.55633 0.56258 0.56423 0.56898 0.57142 0.57628 0.57994 0.58352 0.58531 0.59066 0.59321 0.59722 0.60057 0.60705 0.60797 0.61391 0.61637 0.61807 0.61983 0.62638 0.63213 0.63838 0.64171 0.64379 0.65117 0.65602 0.65953 0.66277 0.66438 0.66660 0.66927 0.67222 0.67491 0.67891 0.68481 0.68798 0.69155 0.69232 0.69697 0.69740 0.70073 0.70248 0.71033 0.71298 0.71530 0.71907 0.72207 0.72465 0.72738 0.73073 0.73222 0.73497 0.74311 0.74809 0.75000 0.75074 0.75225 0.75421 0.75696 0.76130 0.76354 0.76749 0.77814 0.78043 0.78213 0.78667 0.79350 0.79444 0.79801 0.79941 0.80531 0.80637 0.81214 0.81416 0.81755 0.82043 0.82503 0.83242 0.83249 0.83650 0.83908 0.84945 0.85018 0.85362 0.85714 0.86355 0.86595 0.87277 0.87459 0.88804 0.89159 0.89404 0.90151 0.90811 0.91768 0.92187 0.93196 0.93385 0.93982 0.95323 0.95833 0.96609 0.96661 0.97398 0.98118 0.98434 0.99786 1.00216 1.01346 1.01645 1.02639 1.02776 1.03689 1.04363 1.05501 1.05737 1.06104 1.06343 1.06738 1.07196 1.07409 1.08090 1.08963 1.09432 1.09727 1.10080 1.10782 1.10923 1.11620 1.12144 1.12369 1.12907 1.14832 1.15805 1.16114 1.16408 1.16834 1.17804 1.18364 1.18603 1.19459 1.19756 1.21465 1.21734 1.22875 1.23147 1.23974 1.24826 1.25354 1.25536 1.26381 1.27489 1.28756 1.30152 1.31175 1.31571 1.31894 1.32676 1.33175 1.33836 1.34049 1.36181 1.36437 1.37764 1.38286 1.39141 1.39819 1.40279 1.40821 1.40863 1.41337 1.42223 1.42915 1.43061 1.43690 1.44248 1.44586 1.45301 1.45578 1.45984 1.46562 1.47204 1.47868 1.48035 1.48726 1.48881 1.49542 1.49796 1.50125 1.50686 1.50922 1.51489 1.52016 1.52193 1.52435 1.52634 1.53093 1.53895 1.54081 1.54202 1.54559 1.55322 1.55775 1.56257 1.56710 1.56939 1.57272 1.58253 1.58574 1.59099 1.59548 1.60027 1.60228 1.60534 1.61199 1.61813 1.61986 1.63164 1.63797 1.64198 1.64419 1.64630 1.65781 1.66180 1.66485 1.66847 1.67068 1.67310 1.68697 1.68855 1.69546 1.69700 1.70321 1.71324 1.71749 1.72334 1.73049 1.73416 1.73979 1.74413 1.74796 1.75007 1.75794 1.76317 1.76386 1.76826 1.77346 1.77931 1.78588 1.78915 1.79966 1.80884 1.81210 1.81999 1.82879 1.83122 1.84075 1.84458 1.84556 1.84968 1.85430 1.86924 1.87850 1.88080 1.88583 1.89810 1.90285 1.90642 1.91492 1.91878 1.92208 1.92880 1.93454 1.93923 1.94283 1.95427 1.95793 1.96514 1.96626 1.97244 1.98029 1.98427 1.98772 1.99506 1.99947 2.01037 2.01326 2.02125 2.02515 2.02892 2.03207 2.04502 2.04654 2.05307 2.06352 2.06926 2.06992 2.08051 2.08285 2.08938 2.10265 2.10517 2.11150 2.11851 2.12340 2.12427 2.12959 2.13279 2.14012 2.15272 2.15608 2.17130 2.18445 2.18822 2.19654 2.20221 2.20993 2.21799 2.22910 2.23714 2.24259 2.25571 2.26876 2.27455 2.28643 2.29403 2.31824 2.33565 2.34239 2.34653 2.36461 2.40054 2.41392 2.41725 2.43643 2.44293 2.44753 2.45862 2.46916 2.47908 2.48560 2.49911 2.51270 2.52809 2.53198 2.53468 2.54153 2.55651 2.55867 2.56353 2.58219 2.59337 2.60722 2.62519 2.63359 2.63561 2.65290 2.66788 2.67251 2.68402 2.68484 2.71253 2.71696 2.72064 2.73520 2.74091 2.74121 2.75285 2.75881 2.76297 2.76648 2.77103 2.77908 2.78560 2.79184 2.79620 2.79998 2.80863 2.81335 2.81644 2.82278 2.82395 2.83080 2.83326 2.83708 2.84289 2.85240 2.85351 2.85690 2.86105 2.86813 2.87270 2.87430 2.88914 2.89057 2.89769 2.90501 2.90846 2.92145 2.92817 2.93674 2.94344 2.94720 2.95034 2.95247 2.96159 2.96890 2.97588 2.98036 2.98490 2.99449 2.99961 3.00580 3.01162 3.02785 3.03603 3.04366 3.05227 3.05956 3.07363 3.08649 3.09750 3.10225 3.10690 3.11191 3.12572 3.13145 3.15152 3.15396 3.16041 3.16427 3.18793 3.19670 3.21115 3.21983 3.22933 3.23197 3.26025 3.27596 3.28984 3.30473 3.32175 3.34858 3.36162 3.36488 3.36635 3.38840 3.39946 3.42325 3.42410 3.45673 3.46664 3.53917 3.55828 3.56784 3.57867 3.58627 3.58818 3.61142 3.63206 3.64046 3.65157 3.65734 3.66296 3.67864 3.69362 3.69510 3.70306 3.70927 3.72550 3.72767 3.73730 3.74073 3.74387 3.75079 3.75879 3.76185 3.77099 3.77678 3.78452 3.79747 3.80119 3.82670 3.84009 3.84531 3.85422 3.85865 3.90869 3.91352 3.91622 3.91975 3.95325 3.95823 3.99693 4.00233 4.02106 4.03168 4.03858 4.06350 4.07181 4.08917 4.10036 4.11134 4.11687 4.12622 4.15589 4.15944 4.16814 4.17783 4.18298 4.19271 4.19757 4.19931 4.20192 4.23744 4.27423 4.29365 4.32435 4.35416 4.57044 4.57992 4.62445 4.64766 4.68424 4.84177 4.86238 4.92549 4.93648 4.94871 4.95666 5.10518 5.12795 5.17043 5.19328 5.19863 5.24490 5.29085 5.42724 5.44483 5.49136 5.65525 5.67158 5.90512 5.91519 5.92652 6.32488 6.33537 6.35162 6.36053 6.37976 6.38649 6.40230 6.40977 6.41905 6.43459 6.45276 6.46338 6.48874 6.50998 6.75841 6.76973 6.78324 6.79775 23.50183 23.56077 23.63582 23.66709 23.75965 23.79144 23.80238 23.81876 23.87553 23.89849 23.90302 23.95781 23.96259 23.97254 23.98442 23.99434 24.00433 24.00633 24.07628 24.07983 24.09882 24.10484 24.18729 24.19698 24.24127 24.35259 35.87686 49.91592 49.93573 49.99624 50.02316 50.02735 66.74284 66.76114 66.77947 66.79625 66.81464 66.82585</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.041948 0.020084 -0.029078 -0.060503 -0.028745 -0.070310 0.250452 -0.263457 0.305045 -0.186733 0.000136 -0.307309 -0.145841 0.636041 -0.150648 -0.233145 -0.660650 -0.274164 -0.255161 0.053024 0.396210 -0.956960 0.612218 -0.568061 -0.053893 -1.234836 -0.420184 -0.683377 -0.085273 0.431553 0.690061 0.021364 0.151237 -0.150812 -0.190245 -0.097086 -0.136109 -0.254250 0.207837 0.202726 0.171559 0.165754 0.160667 0.169387 0.167067 0.149698 0.201689 0.269482 0.244485 0.185056 0.336341 0.160278 0.166920 0.166545 0.187406 0.174789 0.160520 0.164076 0.159071</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9021 1.8830 3.6645</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5379</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-231.1507 -227.2396 -203.8164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.7502 -10.2143 9.7422</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4151 -6.5040 16.9191 -14.7502 -10.2143 9.7422</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.0290 136.8780 -10.7943 64.0967 123.8268 24.7502 39.4528 -37.5034 14.0520 -24.5488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10417.9118 -6325.0515 -4190.8191 -360.8482 -155.7165 -42.9214 -48.9446 -51.8902 48.3322 -3005.6458 -2427.4035 -1750.2019 158.5417 -158.7592 88.1577</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="0.471274"
                        y3="-2.176004"
                        z3="-4.582652">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="2.078852"
                        y3="-2.705425"
                        z3="-2.760344">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="2.759481"
                        y3="-1.235066"
                        z3="1.678628">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.114795"
                        y3="-4.256203"
                        z3="0.702085">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="2.348563"
                        y3="-1.618756"
                        z3="4.108782">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.549173"
                        y3="-4.634936"
                        z3="3.118208">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="0.676272"
                        y3="-3.312229"
                        z3="4.827023">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C26H21F6NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4892,1.8369,-2.3955;3.2168,-.1322,-1.5175;1.4901,1.0017,-2.1888;3.568,2.4976,1.7604;4.2889,.6241,.9367;4.7848,2.5011,-.044;-2.9375,-.016,-.6085;-3.279,1.4595,-2.2824;1.5827,1.0452,.5335;.0517,2.6997,.2513;1.6621,-2.506,-.2658;-4.2139,-3.0749,-.3998;-4.0592,2.1826,1.2315;-2.5647,2.162,1.3394;-3.2153,2.2733,-.0544;-4.7635,3.4712,1.6164;-4.876,.9413,1.5324;-1.7955,.975,1.776;-3.1516,1.2326,-1.0959;-.4889,.7537,1.558;-2.9158,-1.1112,-1.5535;.3376,1.6293,.7337;-1.5004,-1.5275,-1.9036;-3.6492,-2.2033,-.8988;-.597,-1.8087,-.8751;2.5259,1.7732,-.2213;-1.1269,-1.6521,-3.2388;.686,-2.2369,-1.1998;.1674,-2.0773,-3.5468;2.693,1.1023,-1.5944;3.813,1.8399,.6105;1.0715,-2.3759,-2.5362;1.3398,-2.715,1.07;2.0445,-1.975,2.0139;.4125,-3.6819,1.4544;1.8041,-2.1959,3.3695;.174,-3.8871,2.8121;.8653,-3.1458,3.7725;-2.0898,3.0993,1.6111;-3.1627,3.2565,-.5037;-4.9803,3.4722,2.6897;-5.7122,3.5671,1.0793;-4.1533,4.3499,1.3928;-5.8222,.975,.9842;-5.11,.912,2.6014;-4.3715,.0132,1.2704;-2.3295,.2214,2.3474;-.0091,-.1349,1.9466;-3.4611,-.829,-2.4566;-.8993,-1.6945,.1564;2.1997,2.7999,-.4033;-1.8345,-1.4242,-4.0273;.4713,-2.176,-4.5827;2.0789,-2.7054,-2.7603;2.7595,-1.2351,1.6786;-.1148,-4.2562,.7021;2.3486,-1.6188,4.1088;-.5492,-4.6349,3.1182;.6763,-3.3122,4.827;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Electronic spectrum CONF20 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1000</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">962</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">962</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4700.0133340817</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0793751732</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H21F6NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1233091 0.0843295 0.0761782</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.04D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.94D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 983 982 983 983 983 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97881383399</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.97881383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026559326611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.417205842351e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.411579617997e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.7247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">332.87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70629</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-2033.84193300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">275.36</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.45618</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.50999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">275.12</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.53700</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.43667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">272.40</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15341</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">136</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17057</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64320</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">267.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20744</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26508</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24321</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">136</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.50120</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">263.36</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15331</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.33857</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.38138</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">136</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.45492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13361</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52118</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.44199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.79</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54848</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.32883</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.02</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11450</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14075</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12476</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.40482</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.42236</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">130</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10515</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14418</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21151</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.55054</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26299</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT144532.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-10T02:27:50.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73794 -24.73595 -24.73581 -24.73495 -24.73311 -24.73305 -19.20047 -19.19021 -19.17181 -19.13850 -19.12883 -14.33506 -10.45750 -10.45490 -10.32897 -10.32343 -10.29693 -10.28961 -10.24912 -10.24164 -10.23428 -10.21117 -10.20722 -10.20484 -10.20090 -10.19917 -10.19094 -10.18471 -10.18442 -10.18205 -10.18170 -10.18120 -10.18092 -10.18057 -10.17781 -10.17659 -10.16168 -10.16099 -1.34689 -1.34135 -1.25829 -1.25593 -1.25346 -1.25270 -1.13882 -1.13048 -1.08957 -1.05605 -1.04266 -0.93556 -0.89718 -0.87949 -0.86273 -0.84884 -0.81609 -0.80707 -0.77232 -0.75789 -0.75344 -0.74234 -0.74143 -0.73099 -0.71370 -0.69522 -0.68454 -0.66122 -0.64997 -0.63547 -0.63409 -0.62906 -0.62579 -0.61885 -0.61593 -0.60669 -0.60245 -0.59383 -0.58330 -0.56974 -0.55954 -0.55367 -0.55069 -0.52180 -0.51847 -0.50460 -0.50260 -0.49971 -0.49857 -0.49616 -0.49532 -0.49224 -0.48779 -0.48430 -0.47815 -0.47731 -0.47638 -0.46663 -0.46408 -0.45863 -0.45820 -0.45310 -0.45149 -0.44767 -0.44727 -0.44040 -0.44003 -0.43462 -0.43111 -0.43013 -0.42792 -0.41859 -0.41721 -0.41206 -0.40736 -0.39941 -0.39760 -0.39336 -0.39079 -0.38621 -0.38357 -0.37985 -0.37740 -0.37307 -0.36814 -0.36033 -0.35717 -0.35165 -0.34889 -0.34510 -0.33995 -0.33202 -0.32775 -0.31134 -0.30756 -0.28451 -0.27513 -0.26867 -0.26458 -0.26238 -0.23387</array>
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1.92208 1.92880 1.93454 1.93923 1.94283 1.95427 1.95793 1.96514 1.96626 1.97244 1.98029 1.98427 1.98772 1.99506 1.99947 2.01037 2.01326 2.02125 2.02515 2.02892 2.03207 2.04502 2.04654 2.05307 2.06352 2.06926 2.06992 2.08051 2.08285 2.08938 2.10265 2.10517 2.11150 2.11851 2.12340 2.12427 2.12959 2.13279 2.14012 2.15272 2.15608 2.17130 2.18445 2.18822 2.19654 2.20221 2.20993 2.21799 2.22910 2.23714 2.24259 2.25571 2.26876 2.27455 2.28643 2.29403 2.31824 2.33565 2.34239 2.34653 2.36461 2.40054 2.41392 2.41725 2.43643 2.44293 2.44753 2.45862 2.46916 2.47908 2.48560 2.49911 2.51270 2.52809 2.53198 2.53468 2.54153 2.55651 2.55867 2.56353 2.58219 2.59337 2.60722 2.62519 2.63359 2.63561 2.65290 2.66788 2.67251 2.68402 2.68484 2.71253 2.71696 2.72064 2.73520 2.74091 2.74121 2.75285 2.75881 2.76297 2.76648 2.77103 2.77908 2.78560 2.79184 2.79620 2.79998 2.80863 2.81335 2.81644 2.82278 2.82395 2.83080 2.83326 2.83708 2.84289 2.85240 2.85351 2.85690 2.86105 2.86813 2.87270 2.87430 2.88914 2.89057 2.89769 2.90501 2.90846 2.92145 2.92817 2.93674 2.94344 2.94720 2.95034 2.95247 2.96159 2.96890 2.97588 2.98036 2.98490 2.99449 2.99961 3.00580 3.01162 3.02785 3.03603 3.04366 3.05227 3.05956 3.07363 3.08649 3.09750 3.10225 3.10690 3.11191 3.12572 3.13145 3.15152 3.15396 3.16041 3.16427 3.18793 3.19670 3.21115 3.21983 3.22933 3.23197 3.26025 3.27596 3.28984 3.30473 3.32175 3.34858 3.36162 3.36488 3.36635 3.38840 3.39946 3.42325 3.42410 3.45673 3.46664 3.53917 3.55828 3.56784 3.57867 3.58627 3.58818 3.61142 3.63206 3.64046 3.65157 3.65734 3.66296 3.67864 3.69362 3.69510 3.70306 3.70927 3.72550 3.72767 3.73730 3.74073 3.74387 3.75079 3.75879 3.76185 3.77099 3.77678 3.78452 3.79747 3.80119 3.82670 3.84009 3.84531 3.85422 3.85865 3.90869 3.91352 3.91622 3.91975 3.95325 3.95823 3.99693 4.00233 4.02106 4.03168 4.03858 4.06350 4.07181 4.08917 4.10036 4.11134 4.11687 4.12622 4.15589 4.15944 4.16814 4.17783 4.18298 4.19271 4.19757 4.19931 4.20192 4.23744 4.27423 4.29365 4.32435 4.35416 4.57044 4.57992 4.62445 4.64766 4.68424 4.84177 4.86238 4.92549 4.93648 4.94871 4.95666 5.10518 5.12795 5.17043 5.19328 5.19863 5.24490 5.29085 5.42724 5.44483 5.49136 5.65525 5.67158 5.90512 5.91519 5.92652 6.32488 6.33537 6.35162 6.36053 6.37976 6.38649 6.40230 6.40977 6.41905 6.43459 6.45276 6.46338 6.48874 6.50998 6.75841 6.76973 6.78324 6.79775 23.50183 23.56077 23.63582 23.66709 23.75965 23.79144 23.80238 23.81876 23.87553 23.89849 23.90302 23.95781 23.96259 23.97254 23.98442 23.99434 24.00433 24.00633 24.07628 24.07983 24.09882 24.10484 24.18729 24.19698 24.24127 24.35259 35.87686 49.91592 49.93573 49.99624 50.02316 50.02735 66.74284 66.76114 66.77947 66.79625 66.81464 66.82585</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.041948 0.020084 -0.029078 -0.060503 -0.028745 -0.070310 0.250452 -0.263457 0.305045 -0.186733 0.000136 -0.307309 -0.145841 0.636041 -0.150648 -0.233145 -0.660650 -0.274164 -0.255161 0.053024 0.396210 -0.956960 0.612218 -0.568061 -0.053893 -1.234836 -0.420184 -0.683377 -0.085273 0.431553 0.690061 0.021364 0.151237 -0.150812 -0.190245 -0.097086 -0.136109 -0.254250 0.207837 0.202726 0.171559 0.165754 0.160667 0.169387 0.167067 0.149698 0.201689 0.269482 0.244485 0.185056 0.336341 0.160278 0.166920 0.166545 0.187406 0.174789 0.160520 0.164076 0.159071</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9021 1.8830 3.6645</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5379</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-231.1507 -227.2396 -203.8164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.7502 -10.2143 9.7422</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4151 -6.5040 16.9191 -14.7502 -10.2143 9.7422</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.0290 136.8780 -10.7943 64.0967 123.8268 24.7502 39.4528 -37.5034 14.0520 -24.5488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10417.9118 -6325.0515 -4190.8191 -360.8482 -155.7165 -42.9214 -48.9446 -51.8902 48.3322 -3005.6458 -2427.4035 -1750.2019 158.5417 -158.7592 88.1577</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="819">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="139">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-BELVIS14</scalar>
                           <formula concise="C 26.0 H 21.0 F 6.0 N 1.0 O 5.0" formalCharge="0">
                              <atomArray count="26.0 21.0 6.0 1.0 5.0" elementType="C H F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-10T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum CONF20 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-2033.9788138</scalar>
                           <scalar dataType="xsd:string">RMSD=2.477e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C26H21F6N1O5)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="F" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.0482295029</scalar>
                           <scalar dataType="xsd:string">0.0639441361</scalar>
                           <scalar dataType="xsd:string">-3.3348460625</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.4256183421</scalar>
                           <scalar dataType="xsd:string">-1.5006635902</scalar>
                           <scalar dataType="xsd:string">-1.9612060622</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0156009635</scalar>
                           <scalar dataType="xsd:string">0.0402757086</scalar>
                           <scalar dataType="xsd:string">-2.557304078</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.4024798504</scalar>
                           <scalar dataType="xsd:string">1.3495950416</scalar>
                           <scalar dataType="xsd:string">0.4371409497</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.2765803691</scalar>
                           <scalar dataType="xsd:string">-0.7686371415</scalar>
                           <scalar dataType="xsd:string">-0.0163384958</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.0491417081</scalar>
                           <scalar dataType="xsd:string">0.6145143993</scalar>
                           <scalar dataType="xsd:string">-1.5066220846</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9403837542</scalar>
                           <scalar dataType="xsd:string">0.9437500312</scalar>
                           <scalar dataType="xsd:string">0.0255203225</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2376915956</scalar>
                           <scalar dataType="xsd:string">2.1370300651</scalar>
                           <scalar dataType="xsd:string">-1.8675593583</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.8213218093</scalar>
                           <scalar dataType="xsd:string">0.5100178068</scalar>
                           <scalar dataType="xsd:string">0.0023295117</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a10"/>
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               </atomArray>
               <bondArray/>
               <formula concise="C26H21F6NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4892,1.8369,-2.3955;3.2168,-.1322,-1.5175;1.4901,1.0017,-2.1888;3.568,2.4976,1.7604;4.2889,.6241,.9367;4.7848,2.5011,-.044;-2.9375,-.016,-.6085;-3.279,1.4595,-2.2824;1.5827,1.0452,.5335;.0517,2.6997,.2513;1.6621,-2.506,-.2658;-4.2139,-3.0749,-.3998;-4.0592,2.1826,1.2315;-2.5647,2.162,1.3394;-3.2153,2.2733,-.0544;-4.7635,3.4712,1.6164;-4.876,.9413,1.5324;-1.7955,.975,1.776;-3.1516,1.2326,-1.0959;-.4889,.7537,1.558;-2.9158,-1.1112,-1.5535;.3376,1.6293,.7337;-1.5004,-1.5275,-1.9036;-3.6492,-2.2033,-.8988;-.597,-1.8087,-.8751;2.5259,1.7732,-.2213;-1.1269,-1.6521,-3.2388;.686,-2.2369,-1.1998;.1674,-2.0773,-3.5468;2.693,1.1023,-1.5944;3.813,1.8399,.6105;1.0715,-2.3759,-2.5362;1.3398,-2.715,1.07;2.0445,-1.975,2.0139;.4125,-3.6819,1.4544;1.8041,-2.1959,3.3695;.174,-3.8871,2.8121;.8653,-3.1458,3.7725;-2.0898,3.0993,1.6111;-3.1627,3.2565,-.5037;-4.9803,3.4722,2.6897;-5.7122,3.5671,1.0793;-4.1533,4.3499,1.3928;-5.8222,.975,.9842;-5.11,.912,2.6014;-4.3715,.0132,1.2704;-2.3295,.2214,2.3474;-.0091,-.1349,1.9466;-3.4611,-.829,-2.4566;-.8993,-1.6945,.1564;2.1997,2.7999,-.4033;-1.8345,-1.4242,-4.0273;.4713,-2.176,-4.5827;2.0789,-2.7054,-2.7603;2.7595,-1.2351,1.6786;-.1148,-4.2562,.7021;2.3486,-1.6188,4.1088;-.5492,-4.6349,3.1182;.6763,-3.3122,4.827;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</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">99/5=1,9=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">Single Point CONF20 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1899</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">1671</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1671</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2435</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1899</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4700.0133340817</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0793751732</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H21F6NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1233091 0.0843295 0.0761782</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1671 RedAO= T EigKep= 1.03D-06 NBF= 1671</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1664 1.00D-06 EigRej= 8.56D-07 NBFU= 1664</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1846 1845 1846 1846 1846 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.98457338782</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.04944965871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064876270895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11458153190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065131873183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11551208560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000930553705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11558818374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076098132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559411679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005933052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559686858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002751794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559693589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559696022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559696251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559696154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559696171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11559696146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2034.11559696</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.025922419270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.417230785502e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.412329173722e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1408333142 LenY=  1404725042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT158742.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-10T07:59:57.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73502 -24.73316 -24.73307 -24.73207 -24.73040 -24.73033 -19.19848 -19.18929 -19.17140 -19.13611 -19.12707 -14.33285 -10.45125 -10.44873 -10.32503 -10.31996 -10.29126 -10.28722 -10.24703 -10.23962 -10.23251 -10.20961 -10.20604 -10.20309 -10.19916 -10.19773 -10.18898 -10.18287 -10.18284 -10.18032 -10.18020 -10.17948 -10.17944 -10.17888 -10.17617 -10.17507 -10.16048 -10.15976 -1.34020 -1.33470 -1.25292 -1.25073 -1.24813 -1.24757 -1.13379 -1.12659 -1.08658 -1.05133 -1.03882 -0.93165 -0.89530 -0.87728 -0.86072 -0.84444 -0.81366 -0.80487 -0.77023 -0.75624 -0.75164 -0.74013 -0.73824 -0.72917 -0.71057 -0.69440 -0.68163 -0.65830 -0.64786 -0.63174 -0.62959 -0.62651 -0.62279 -0.61509 -0.61384 -0.60249 -0.59996 -0.59185 -0.58081 -0.56767 -0.55781 -0.55098 -0.54872 -0.52017 -0.51709 -0.50267 -0.50056 -0.49714 -0.49652 -0.49429 -0.49327 -0.49000 -0.48625 -0.48278 -0.47684 -0.47528 -0.47494 -0.46442 -0.46229 -0.45710 -0.45654 -0.45159 -0.44983 -0.44643 -0.44542 -0.43906 -0.43848 -0.43300 -0.42990 -0.42893 -0.42560 -0.41777 -0.41459 -0.41112 -0.40657 -0.39839 -0.39541 -0.39239 -0.38988 -0.38569 -0.38240 -0.37919 -0.37614 -0.37241 -0.36696 -0.35932 -0.35607 -0.35079 -0.34814 -0.34319 -0.33907 -0.33119 -0.32688 -0.31055 -0.30628 -0.28391 -0.27467 -0.26826 -0.26418 -0.26198 -0.23346</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1525">-0.07497 -0.04327 -0.02528 -0.02140 -0.01805 -0.00937 -0.00158 0.00296 0.00906 0.01074 0.01196 0.01932 0.02339 0.02390 0.02858 0.02975 0.03186 0.03614 0.04105 0.04292 0.04504 0.04670 0.04818 0.05043 0.05155 0.05302 0.05793 0.06064 0.06502 0.06986 0.07201 0.07396 0.07741 0.07755 0.08100 0.08415 0.08935 0.09055 0.09448 0.09576 0.09741 0.10046 0.10401 0.10812 0.10950 0.11152 0.11391 0.11506 0.11634 0.11750 0.12119 0.12257 0.12397 0.12480 0.12658 0.12980 0.13166 0.13591 0.13645 0.13911 0.14004 0.14213 0.14446 0.14588 0.14974 0.15272 0.15437 0.15562 0.15875 0.15989 0.16390 0.16580 0.16720 0.16821 0.16931 0.17220 0.17360 0.17704 0.17986 0.18222 0.18262 0.18412 0.18471 0.18764 0.19147 0.19213 0.19399 0.19487 0.19577 0.19872 0.20078 0.20398 0.20469 0.20602 0.20779 0.20844 0.20909 0.21224 0.21601 0.21685 0.21810 0.21910 0.22165 0.22439 0.22557 0.22671 0.22764 0.22912 0.22979 0.23547 0.23654 0.23731 0.23841 0.24032 0.24177 0.24361 0.24667 0.24913 0.25009 0.25154 0.25411 0.25842 0.25917 0.26042 0.26102 0.26279 0.26613 0.26801 0.26924 0.26965 0.27307 0.27547 0.27606 0.27748 0.27956 0.28146 0.28464 0.28534 0.29055 0.29155 0.29425 0.29612 0.29707 0.30002 0.30117 0.30230 0.30409 0.30638 0.31134 0.31281 0.31398 0.31842 0.31924 0.31979 0.32237 0.32683 0.32846 0.32965 0.33176 0.33534 0.33573 0.34201 0.34426 0.34640 0.34770 0.34952 0.35194 0.35322 0.35505 0.35655 0.35905 0.36264 0.36566 0.36607 0.36907 0.36976 0.37448 0.37579 0.37844 0.38137 0.38268 0.38650 0.38774 0.39190 0.39422 0.39596 0.39893 0.40115 0.40516 0.40560 0.41111 0.41230 0.41438 0.41792 0.41898 0.42197 0.42339 0.42508 0.42648 0.42931 0.43261 0.43404 0.43822 0.44153 0.44196 0.44567 0.44952 0.45752 0.46006 0.46180 0.46262 0.46436 0.46746 0.46995 0.47206 0.47434 0.47671 0.47837 0.48091 0.48275 0.48506 0.48962 0.49068 0.49614 0.49757 0.50079 0.50252 0.50552 0.50879 0.51134 0.51264 0.51561 0.51844 0.51981 0.52639 0.52742 0.52866 0.53156 0.53352 0.53798 0.54179 0.54537 0.54636 0.54750 0.55086 0.55489 0.55721 0.56025 0.56330 0.56449 0.56628 0.57027 0.57239 0.57388 0.57535 0.57671 0.57874 0.58031 0.58412 0.58734 0.58921 0.59236 0.59346 0.59596 0.59740 0.59861 0.60100 0.60324 0.60596 0.60914 0.61091 0.61351 0.61540 0.61701 0.61946 0.62187 0.62358 0.62596 0.63181 0.63535 0.63591 0.63763 0.63878 0.64222 0.64392 0.64665 0.64829 0.65498 0.65803 0.65905 0.66245 0.66551 0.66681 0.66951 0.66984 0.67496 0.67662 0.67986 0.68168 0.68645 0.68887 0.69022 0.69703 0.70035 0.70128 0.70521 0.70743 0.71052 0.71153 0.71408 0.72212 0.72435 0.72853 0.72889 0.73084 0.73403 0.73659 0.74249 0.74332 0.74452 0.75036 0.75377 0.75512 0.76046 0.76361 0.76678 0.76993 0.77303 0.77427 0.77971 0.78233 0.78529 0.78867 0.79216 0.79367 0.79748 0.80227 0.80514 0.80576 0.80956 0.81110 0.81562 0.81928 0.82181 0.82623 0.82892 0.83461 0.83765 0.83836 0.84142 0.84375 0.84572 0.84978 0.85398 0.86058 0.86141 0.86467 0.86711 0.86957 0.87258 0.87585 0.88277 0.88412 0.89163 0.89345 0.89933 0.90326 0.90771 0.91201 0.91477 0.91718 0.91986 0.92260 0.93102 0.93250 0.93875 0.94466 0.94960 0.95109 0.95353 0.95834 0.96430 0.96570 0.97191 0.98331 0.98668 0.99000 0.99140 0.99620 1.00138 1.00600 1.00915 1.00949 1.01166 1.02045 1.02350 1.02569 1.02734 1.03021 1.03428 1.04156 1.04657 1.04943 1.05190 1.05777 1.06306 1.06756 1.06818 1.07065 1.07144 1.07738 1.08444 1.08779 1.08951 1.09574 1.10072 1.10457 1.10585 1.10900 1.11292 1.11587 1.11996 1.12325 1.12778 1.13088 1.13299 1.13935 1.14388 1.14508 1.14705 1.15156 1.15449 1.15739 1.16331 1.16694 1.17278 1.17467 1.17671 1.17988 1.18620 1.18925 1.19006 1.19268 1.19681 1.20130 1.20321 1.20356 1.20548 1.21123 1.21307 1.21529 1.21974 1.22076 1.22594 1.22707 1.23013 1.23162 1.23432 1.23775 1.23898 1.24434 1.24704 1.25231 1.25297 1.25756 1.25924 1.26365 1.26458 1.26814 1.27079 1.27510 1.28111 1.28198 1.28567 1.28770 1.29090 1.29492 1.29751 1.29941 1.30310 1.30417 1.30567 1.31201 1.31541 1.31627 1.31972 1.32313 1.32702 1.32751 1.33098 1.33179 1.33687 1.34008 1.34211 1.34363 1.34934 1.34958 1.35289 1.35795 1.36171 1.36248 1.36356 1.36699 1.37025 1.37291 1.37538 1.38013 1.38092 1.38181 1.38569 1.38884 1.38998 1.39341 1.40000 1.40294 1.40490 1.40749 1.40788 1.41208 1.41440 1.41638 1.42060 1.42150 1.42279 1.42523 1.42848 1.43064 1.43504 1.43613 1.44142 1.44296 1.44405 1.44523 1.44694 1.45289 1.45962 1.46158 1.46334 1.46641 1.46855 1.47343 1.47444 1.47748 1.48136 1.48280 1.48528 1.48994 1.49367 1.49836 1.50157 1.50258 1.50777 1.50964 1.51297 1.51795 1.52118 1.52248 1.52624 1.52913 1.53591 1.53664 1.54146 1.54489 1.54837 1.55098 1.55324 1.55725 1.55911 1.56669 1.56843 1.57296 1.57925 1.58035 1.58364 1.59050 1.59238 1.59782 1.60150 1.60366 1.60664 1.61081 1.61461 1.62035 1.62584 1.62812 1.63634 1.63972 1.64190 1.64345 1.64901 1.65438 1.66038 1.66095 1.66420 1.67088 1.67254 1.67746 1.68036 1.68374 1.68551 1.69173 1.69447 1.69692 1.70295 1.70526 1.71286 1.71836 1.72261 1.72749 1.73245 1.73513 1.74014 1.74276 1.74844 1.75129 1.75705 1.76266 1.77043 1.77358 1.77776 1.78036 1.78706 1.79048 1.79530 1.80255 1.80563 1.81274 1.81556 1.81633 1.82391 1.82983 1.83166 1.83713 1.84375 1.84753 1.85147 1.85387 1.85735 1.86456 1.86597 1.86909 1.87573 1.88399 1.88779 1.88896 1.89723 1.90224 1.90752 1.91693 1.92196 1.92701 1.93039 1.93301 1.93738 1.94447 1.94906 1.95426 1.95759 1.96053 1.96536 1.97156 1.97587 1.97853 1.98786 1.99100 1.99608 1.99882 2.00532 2.01191 2.01798 2.01935 2.03121 2.03530 2.04197 2.04807 2.05287 2.05655 2.06192 2.06280 2.07218 2.07817 2.08971 2.09270 2.10674 2.11643 2.11682 2.12548 2.13065 2.13146 2.13756 2.14769 2.15173 2.15435 2.16057 2.16388 2.17074 2.17348 2.17860 2.18153 2.19077 2.20045 2.20184 2.20566 2.21369 2.22576 2.23244 2.24272 2.24710 2.26285 2.26455 2.26752 2.27101 2.28195 2.29126 2.29168 2.29625 2.30700 2.31460 2.31733 2.32470 2.33363 2.33902 2.35312 2.35870 2.36959 2.37027 2.38134 2.39581 2.39926 2.40508 2.41036 2.41752 2.43085 2.43456 2.43953 2.44001 2.44516 2.45226 2.45396 2.46178 2.46834 2.47716 2.47994 2.48345 2.48537 2.49280 2.49692 2.51441 2.52089 2.53229 2.54662 2.55455 2.56259 2.56329 2.58730 2.60610 2.60816 2.62559 2.63184 2.64422 2.64928 2.65591 2.66605 2.67857 2.69350 2.69896 2.70395 2.71789 2.72594 2.72898 2.74313 2.75012 2.75303 2.75878 2.76337 2.77919 2.78580 2.78655 2.80467 2.81230 2.81757 2.82250 2.82705 2.83057 2.83484 2.84399 2.84822 2.85255 2.85549 2.86386 2.86846 2.87217 2.87706 2.88162 2.88277 2.89285 2.89450 2.89881 2.90826 2.91085 2.91556 2.92165 2.92543 2.93330 2.93352 2.94301 2.94731 2.95218 2.95268 2.95915 2.96701 2.97347 2.97450 2.97719 2.98302 2.98720 2.99084 2.99767 3.00466 3.00593 3.01201 3.02049 3.02345 3.02828 3.02948 3.03830 3.04117 3.05051 3.05349 3.05971 3.06116 3.06708 3.07295 3.07471 3.08359 3.08515 3.09545 3.10005 3.10454 3.11487 3.11915 3.12436 3.12733 3.13986 3.14374 3.14513 3.15448 3.15503 3.16267 3.16668 3.16896 3.18172 3.18762 3.18970 3.19059 3.19695 3.20126 3.20473 3.21358 3.21456 3.21850 3.22604 3.23018 3.23276 3.23690 3.24155 3.24488 3.25087 3.25751 3.26002 3.26503 3.27140 3.27250 3.27664 3.27743 3.28350 3.28972 3.29116 3.29797 3.29969 3.30524 3.30878 3.31020 3.31431 3.32454 3.32969 3.33652 3.34249 3.34549 3.34947 3.35223 3.36375 3.36679 3.37177 3.38390 3.38918 3.38968 3.39657 3.40027 3.40442 3.41167 3.41714 3.41917 3.42267 3.42719 3.43098 3.43974 3.44258 3.45535 3.45845 3.46607 3.47012 3.47595 3.48121 3.48710 3.49083 3.49515 3.50383 3.50855 3.51477 3.52126 3.52394 3.52963 3.53950 3.54149 3.55145 3.55609 3.56395 3.56919 3.57355 3.58034 3.58317 3.58418 3.59311 3.59814 3.60167 3.60384 3.61131 3.61691 3.62598 3.63265 3.63375 3.64005 3.64293 3.65219 3.65863 3.66045 3.66500 3.66825 3.67230 3.67576 3.68099 3.68955 3.69245 3.69756 3.70371 3.70640 3.71051 3.71768 3.72077 3.72287 3.72797 3.74958 3.75314 3.75756 3.76614 3.76924 3.77462 3.78801 3.79154 3.79445 3.79892 3.80253 3.80487 3.81027 3.81646 3.82288 3.82886 3.83224 3.84033 3.85436 3.86312 3.86774 3.88057 3.88533 3.89993 3.90978 3.91396 3.93225 3.93482 3.94025 3.94813 3.95992 3.97201 3.97805 4.00476 4.00670 4.01179 4.02218 4.02874 4.04836 4.05514 4.07554 4.09411 4.09906 4.10710 4.11554 4.12906 4.14222 4.14832 4.16610 4.17218 4.17629 4.19117 4.19961 4.20575 4.21310 4.21870 4.22410 4.22870 4.23969 4.24383 4.25188 4.25996 4.26738 4.28064 4.28734 4.29100 4.29640 4.30241 4.30646 4.30898 4.31648 4.32589 4.33069 4.33961 4.34030 4.34960 4.35761 4.36280 4.36499 4.37404 4.37626 4.38299 4.38582 4.38981 4.39867 4.40513 4.40997 4.41421 4.42604 4.43008 4.43217 4.43752 4.44246 4.46417 4.46684 4.47351 4.47751 4.48363 4.48767 4.49228 4.49698 4.50375 4.50981 4.51081 4.51893 4.53039 4.53830 4.54709 4.55077 4.55387 4.55798 4.56886 4.57096 4.57822 4.58506 4.59042 4.59871 4.60111 4.60392 4.61190 4.62181 4.62898 4.63226 4.63945 4.64890 4.65694 4.65838 4.67535 4.67690 4.67793 4.69095 4.69664 4.70051 4.70833 4.70972 4.71095 4.71384 4.72559 4.72933 4.73261 4.74601 4.74819 4.75409 4.75763 4.76510 4.76864 4.76929 4.77452 4.78042 4.78728 4.79148 4.80543 4.80919 4.81095 4.82030 4.82693 4.83798 4.84505 4.85278 4.85916 4.88186 4.89058 4.90026 4.91070 4.91371 4.92367 4.92800 4.93940 4.95812 4.96088 4.97585 4.98263 4.98877 4.99329 5.00449 5.01693 5.02341 5.03694 5.04707 5.06621 5.09257 5.10136 5.12014 5.15468 5.16385 5.16899 5.18596 5.19202 5.19263 5.20690 5.21178 5.21451 5.23089 5.24024 5.24589 5.25580 5.26187 5.26706 5.31371 5.34605 5.36332 5.37947 5.39569 5.41103 5.41378 5.43615 5.45833 5.46402 5.48847 5.50916 5.51446 5.52170 5.53608 5.54537 5.55368 5.56631 5.58572 5.59485 5.60869 5.62380 5.63155 5.66912 5.67995 5.69073 5.70876 5.72561 5.74237 5.76310 5.77237 5.78771 5.79225 5.79484 5.81172 5.82385 5.83040 5.83383 5.83785 5.86528 5.88856 5.89290 5.90486 5.92221 5.93432 5.93667 5.94242 5.95852 5.95969 5.99414 6.00415 6.00937 6.02034 6.03706 6.04757 6.12965 6.14075 6.15838 6.20953 6.23380 6.24139 6.29569 6.34243 6.35286 6.41583 6.43325 6.47005 6.47359 6.48299 6.48887 6.51323 6.51634 6.52463 6.52919 6.53550 6.55433 6.55879 6.56867 6.57425 6.57850 6.58586 6.59266 6.59371 6.60086 6.61070 6.61478 6.62147 6.62601 6.63559 6.64646 6.65050 6.65610 6.66026 6.66228 6.68871 6.69694 6.70422 6.71135 6.72358 6.73369 6.74376 6.75599 6.76526 6.77575 6.79744 6.81687 6.82547 6.82636 6.83886 6.84633 6.85466 6.87201 6.87411 6.89312 6.89940 6.91073 6.92433 6.93287 6.94091 6.99996 7.03215 7.05075 7.05563 7.06790 7.07776 7.09805 7.10952 7.11308 7.12421 7.13144 7.16553 7.17176 7.17430 7.18115 7.21236 7.21756 7.22438 7.23010 7.23352 7.24192 7.24556 7.25631 7.28264 7.28557 7.30245 7.30423 7.30832 7.31267 7.31762 7.32298 7.32809 7.33163 7.33912 7.34296 7.35529 7.36449 7.36603 7.36968 7.37932 7.38462 7.39639 7.40956 7.42028 7.44120 7.44242 7.44956 7.45905 7.46550 7.47157 7.47618 7.48511 7.49299 7.50309 7.51408 7.51973 7.52387 7.52856 7.53544 7.54934 7.56307 7.57872 7.58428 7.59449 7.61374 7.61839 7.62133 7.63909 7.64348 7.65304 7.65761 7.69044 7.70246 7.70432 7.70570 7.71182 7.71739 7.71918 7.72406 7.73447 7.74222 7.75349 7.78166 7.79086 7.83290 7.83883 7.86618 7.87996 7.90256 7.91256 7.91790 7.92615 7.93260 7.93882 7.95763 7.96212 7.96621 7.98202 7.98755 7.99025 7.99832 8.01558 8.02128 8.03283 8.05183 8.06706 8.09940 8.11529 8.12349 8.12714 8.13095 8.13829 8.16887 8.19057 8.20038 8.25211 8.26339 8.27432 8.28114 8.29156 8.30586 8.32141 8.36362 8.37374 8.39086 8.41737 8.42627 8.47018 8.47483 8.49767 8.51146 8.52930 8.59516 8.60367 8.69913 8.73070 8.73601 8.75541 8.83723 8.86926 9.01650 9.04798 9.10012 9.11501 9.13576 9.16758 9.38316 9.40094 10.20466 10.21324 10.89279 10.90437 11.19233 14.41652 14.43167 14.45350 14.45455 14.49399 14.50016 14.51288 14.52605 14.54713 14.55159 14.60847 14.62668 14.64909 14.68831 14.69738 14.80860 14.83109 14.94954 14.96986 15.09601 15.10297 15.11451 15.13691 15.20754 15.24004 19.27732 19.29696 19.30170 19.31010 19.32481 19.33248 19.33716 19.34294 19.35215 19.35473 19.35752 19.36765 19.37321 19.38378 19.39522 19.39869 19.41821 19.42912 19.44431 19.44626 19.46365 19.47036 19.48053 19.48776 19.61204 19.63746 19.85484 19.86579 19.87288 19.88223 24.00048 24.12048 24.33106 24.37405 24.38620 24.42225 24.45175 24.48170 24.56533 24.62055 24.64367 24.77973 24.96872 24.97167 24.98413 25.00226 25.14355 25.16018 25.25868 25.38346 25.39525 25.40604 25.41948 25.74059 25.80463 25.81130 37.02379 50.25207 50.25562 50.32088 50.51089 50.51466 66.96727 67.00928 67.02921 67.04742 67.06138 67.07605</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.448541 -0.387591 -0.445034 -0.481118 -0.431221 -0.452925 -0.041545 -0.748167 -0.304572 -0.681397 -0.807257 -1.150550 0.358260 -0.083256 -0.167899 -0.288811 -0.507966 0.027851 0.384842 -0.247778 0.816837 0.002684 0.624785 0.608380 -0.774599 -0.721640 -0.621097 0.592439 -0.074702 1.644208 1.792628 -0.386415 1.123862 -0.523142 -0.126427 -0.239618 -0.252851 -0.394896 0.151192 0.156822 0.159602 0.158114 0.156682 0.152071 0.156744 0.196594 0.186124 0.336898 0.187027 0.234762 0.257828 0.165649 0.157296 0.154514 0.223424 0.167549 0.149439 0.152947 0.152965</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6741 1.7897 3.6496</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3961</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-230.0723 -226.6013 -203.4996</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.2039 -10.2477 9.7234</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.0146 -6.5436 16.5582 -15.2039 -10.2477 9.7234</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">107.0871 136.3358 -11.6097 67.0907 123.5244 24.2364 40.8643 -35.0488 13.1263 -24.3728</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10374.5027 -6311.8916 -4194.4337 -353.1456 -157.0658 -40.0385 -47.5611 -52.5513 48.7676 -2994.0275 -2420.5913 -1747.4729 153.6881 -155.8303 90.0737</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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