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               <parameter dictRef="cc:title">
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               </parameter>
               <parameter dictRef="cc:diffuse">
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               <parameter dictRef="cc:basis">
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               </parameter>
               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H35NO)]</scalar>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H35NO)]</scalar>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 9 3 6 7 4 5 21 10 22 23 11 24 25 8 26 27 9 28 29 19 30 20 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 18 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4095 1.4093 1.4547 1.4466 1.4449 1.523 1.5424 1.0979 1.5186 1.0961 1.0877 1.5427 1.0957 1.0931 1.5228 1.1045 1.0923 1.5225 1.0936 1.1054 1.5144 1.1023 1.5142 1.1023 1.5321 1.0959 1.0923 1.5309 1.0922 1.0949 1.5371 1.0926 1.0954 1.5297 1.0941 1.0947 1.536 1.0955 1.0928 1.5292 1.0938 1.0942 1.5303 1.0935 1.0922 1.5311 1.0942 1.0943 1.0945 1.0944 1.0907 1.0896 1.0904 1.0907 1.0903 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 3 3 6 2 2 2 4 4 5 3 3 3 10 10 22 3 3 3 11 11 24 2 2 2 8 8 26 2 2 2 9 9 28 1 1 1 6 6 19 1 1 1 7 7 20 4 4 4 12 12 32 5 5 5 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 18 18 44 15 15 15 18 18 46 16 16 16 17 17 48 8 8 8 50 50 51 9 9 9 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 6 7 7 4 5 21 5 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 19 30 19 30 30 7 20 31 20 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 18 46 47 46 47 47 17 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">112.657 115.8276 114.3012 110.4566 111.6984 115.6807 105.3826 109.3093 107.0995 107.1602 116.6248 109.8774 106.3924 109.9836 108.136 105.1328 113.1896 109.0475 109.5991 110.0148 109.2667 105.4318 109.8973 112.7503 109.7828 108.6125 108.6015 107.0785 110.0399 108.9532 113.0511 108.8725 108.7282 107.0828 110.4261 107.8516 109.5454 112.1534 107.4318 109.415 110.4239 107.9921 109.4754 112.1776 107.3824 109.3665 112.7814 108.6822 110.2586 108.5759 110.2615 106.0277 115.361 108.9724 110.0442 108.0027 109.2779 104.6169 113.7655 108.25 109.7715 109.7302 109.3886 105.6112 115.6184 108.5861 108.7916 109.0648 108.6321 105.6936 114.5341 108.6646 109.7712 110.3144 108.1914 104.9311 113.947 109.4974 108.7996 110.7043 108.2601 105.242 114.3085 108.4677 110.4392 108.9968 109.3735 104.8097 114.3742 108.1924 110.474 108.914 109.4431 105.0036 114.7868 109.1813 108.938 108.7225 109.0562 105.7738 111.1577 110.941 110.5018 108.0875 108.1554 107.8762 111.2155 110.4681 110.9164 108.1587 108.0923 107.8682</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="168">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">9 9 9 8 8 8 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 1 1 1 7 7 7 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">6 19 30 7 20 31 4 5 21 4 5 21 8 26 27 8 26 27 9 28 29 9 28 29 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 19 30 1 19 30 1 19 30 1 20 31 1 20 31 1 20 31 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 18 46 47 18 46 47 18 46 47 17 48 49 17 48 49 17 48 49 16 48 49 16 48 49 16 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="168">57.3489 -179.7847 -60.7781 -57.2175 179.7958 60.805 72.372 -53.5179 -171.6716 -157.4934 76.6167 -41.537 -170.7937 67.8847 -51.4074 57.253 -64.0686 176.6393 170.0572 50.7619 -68.1638 -57.2062 -176.5015 64.5728 65.0405 -60.9571 -174.2677 -165.6414 68.3609 -44.9496 -49.864 -175.8616 70.8278 -160.6407 76.5519 -38.3932 72.2615 -50.5458 -165.491 -43.4772 -166.2845 78.7703 173.6757 53.2287 -62.5871 -60.3797 179.1733 63.3575 53.914 -66.533 177.6512 -125.3714 112.9854 -1.1872 -3.1019 -124.7451 121.0823 112.1959 -9.4473 -123.62 -56.5431 -176.8625 62.8712 67.2268 -53.0927 -173.359 -176.6489 63.0316 -57.2347 56.3844 176.8973 -62.9142 175.7289 -63.7583 56.4303 -67.9314 52.5815 172.7701 -61.781 58.5212 178.1244 60.022 -179.6757 -60.0726 179.1294 -60.5683 59.0348 62.1387 -177.747 -58.1918 -59.7725 60.3417 179.897 -178.8013 -58.687 60.8682 -53.1364 -175.3859 69.802 67.3715 -54.878 -169.6901 -176.872 60.8785 -53.9336 70.467 -52.4502 -167.0239 -167.369 69.7139 -44.8598 -54.1173 -177.0345 68.3918 92.5995 -31.2488 -145.4799 -145.9714 90.1804 -24.0507 -30.5484 -154.3966 91.3723 71.0087 -53.576 -168.104 -166.3274 69.0878 -45.4402 -51.585 -176.1698 69.3022 -153.8342 84.3339 -30.0002 -30.8714 -152.7032 92.9627 83.3872 -38.4447 -152.7788 -171.6265 66.807 -47.6227 -47.6902 -169.2567 76.3136 67.1857 -54.3808 -168.8105 72.2969 -165.3605 -50.2952 -166.1618 -43.8193 71.2461 -52.1067 70.2359 -174.6988 71.0341 -51.5561 -166.4375 -167.7967 69.6131 -45.2683 -53.5189 -176.1092 69.0094</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">670</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">650</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">670</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">1748.5075549482</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 650 RedAO= T EigKep= 1.14D-06 NBF= 650</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 650 1.00D-06 EigRej= -1.00D+00 NBFU= 650</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 8 out of a maximum of 330</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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                     </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">0.000008 0.000002 0.000835 0.000172</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">-9.692553e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 9 3 6 7 4 5 21 10 22 23 11 24 25 8 26 27 9 28 29 19 30 20 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 18 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4301 1.4303 1.4724 1.4607 1.4591 1.5312 1.5521 1.0976 1.527 1.0964 1.0861 1.5525 1.0959 1.0935 1.5293 1.105 1.0923 1.5295 1.0942 1.1062 1.5187 1.1014 1.5186 1.1014 1.5418 1.0985 1.0941 1.5419 1.0944 1.0958 1.5471 1.095 1.0976 1.5401 1.0966 1.0971 1.5464 1.0964 1.0949 1.5387 1.0942 1.0964 1.5402 1.0957 1.0926 1.5411 1.0964 1.095 1.0969 1.0969 1.0931 1.0917 1.0935 1.0931 1.0935 1.0917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 3 3 6 2 2 2 4 4 5 3 3 3 10 10 22 3 3 3 11 11 24 2 2 2 8 8 26 2 2 2 9 9 28 1 1 1 6 6 19 1 1 1 7 7 20 4 4 4 12 12 32 5 5 5 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 18 18 44 15 15 15 18 18 46 16 16 16 17 17 48 8 8 8 50 50 51 9 9 9 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 6 7 7 4 5 21 5 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 19 30 19 30 30 7 20 31 20 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 18 46 47 46 47 47 17 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">112.6861 115.6762 114.1669 110.2021 111.5929 115.4566 105.0305 109.5557 107.3822 107.3419 116.6363 109.4909 106.4155 109.9511 108.2339 105.4722 113.5854 108.626 109.2288 109.902 109.3635 105.8423 110.0278 112.214 109.6708 108.1542 108.8635 107.8254 110.2015 108.8878 112.5566 109.1151 108.1557 107.8475 110.1073 107.1535 108.5921 112.7693 108.0014 110.153 110.1335 107.1922 108.5489 112.8437 107.9154 110.14 113.0469 108.5402 109.9587 108.4881 110.277 106.2768 115.4605 108.89 109.7767 108.0254 109.1388 105.023 113.9526 108.1787 109.6295 109.6436 109.2057 105.919 115.7548 108.434 108.7057 109.0036 108.4944 106.0169 114.6691 108.4694 109.7589 110.0629 108.1793 105.2907 114.063 109.3665 108.7953 110.436 108.2458 105.5683 114.5173 108.412 110.117 108.9808 109.253 105.1315 114.5156 108.1594 110.1849 108.9212 109.3364 105.3045 114.9981 109.085 108.759 108.5841 108.9678 106.0773 110.3518 110.1192 110.6594 108.2672 108.7591 108.6229 110.357 110.6579 110.1101 108.7603 108.2716 108.623</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="167">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">9 9 9 8 8 8 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 1 1 1 7 7 7 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">6 19 30 7 20 31 4 5 21 4 5 21 8 26 27 8 26 27 9 28 29 9 28 29 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 19 30 1 19 30 1 19 30 1 20 31 1 20 31 1 20 31 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 18 46 47 18 46 47 18 46 47 17 48 49 17 48 49 17 48 49 16 48 49 16 48 49 16 48</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0656771744</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">C18H35NO</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="O"
                                 id="a1"
                                 x3="-4.315479"
                                 y3="-0.183645"
                                 z3="0.424133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.608811"
                                 y3="-0.032679"
                                 z3="-0.317638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.256903"
                                 y3="0.442046"
                                 z3="-0.568771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.785242"
                                 y3="-0.606294"
                                 z3="-0.202049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.114298"
                                 y3="1.784083"
                                 z3="0.094665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.99618"
                                 y3="-0.125034"
                                 z3="1.073067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.629293"
                                 y3="0.647012"
                                 z3="-1.082022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.334088"
                                 y3="-0.84253"
                                 z3="1.191845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.960313"
                                 y3="-0.07756"
                                 z3="-0.935543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.780589"
                                 y3="-1.885751"
                                 z3="-1.020025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.333758"
                                 y3="2.46754"
                                 z3="-0.557854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.955453"
                                 y3="-2.809629"
                                 z3="-0.683015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.476052"
                                 y3="2.821914"
                                 z3="0.397806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.327802"
                                 y3="-2.122272"
                                 z3="-0.766689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.267925"
                                 y3="1.635668"
                                 z3="0.950686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.825454"
                                 y3="-1.528119"
                                 z3="0.559431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.157869"
                                 y3="0.946819"
                                 z3="-0.084651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.797655"
                                 y3="-0.357159"
                                 z3="0.39961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.825864"
                                 y3="-0.900598"
                                 z3="2.622981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.082829"
                                 y3="0.637419"
                                 z3="-1.657764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.197355"
                                 y3="0.590253"
                                 z3="-1.65497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.715022"
                                 y3="-0.844034"
                                 z3="0.865667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.755575"
                                 y3="-0.130196"
                                 z3="-0.323719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.304637"
                                 y3="1.615527"
                                 z3="1.160497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.742534"
                                 y3="2.461677"
                                 z3="0.055822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.081683"
                                 y3="0.86302"
                                 z3="1.559144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.246128"
                                 y3="-0.692144"
                                 z3="1.628879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.341316"
                                 y3="0.648007"
                                 z3="-2.136974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.764587"
                                 y3="1.702145"
                                 z3="-0.781348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.194213"
                                 y3="-1.867337"
                                 z3="0.810586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.834961"
                                 y3="-1.086101"
                                 z3="-1.362413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.836487"
                                 y3="-1.623305"
                                 z3="-2.082556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.166108"
                                 y3="-2.414698"
                                 z3="-0.889432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.005641"
                                 y3="3.387121"
                                 z3="-1.047415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.722339"
                                 y3="1.845287"
                                 z3="-1.370664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.92749"
                                 y3="-3.661813"
                                 z3="-1.366185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.820125"
                                 y3="-3.230643"
                                 z3="0.319115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.066181"
                                 y3="3.398267"
                                 z3="1.232658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.16896"
                                 y3="3.496182"
                                 z3="-0.115568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.28474"
                                 y3="-1.346281"
                                 z3="-1.538702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.076418"
                                 y3="-2.833737"
                                 z3="-1.124029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.579857"
                                 y3="0.918514"
                                 z3="1.407585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.903133"
                                 y3="1.986656"
                                 z3="1.769533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.314231"
                                 y3="-2.320915"
                                 z3="1.132421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.981261"
                                 y3="-1.216252"
                                 z3="1.178274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.949732"
                                 y3="1.644737"
                                 z3="-0.372902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.597838"
                                 y3="0.757736"
                                 z3="-1.00558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.295651"
                                 y3="-0.170096"
                                 z3="1.356147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.590596"
                                 y3="-0.646396"
                                 z3="-0.297075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.959519"
                                 y3="0.100718"
                                 z3="3.034257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.780322"
                                 y3="-1.422316"
                                 z3="2.685904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.111206"
                                 y3="-1.433272"
                                 z3="3.251054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.219119"
                                 y3="1.648675"
                                 z3="-1.272384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.866991"
                                 y3="0.706437"
                                 z3="-2.724287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.024115"
                                 y3="0.101168"
                                 z3="-1.541183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H35NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/18C.N.O.35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;1;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/rA:55nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3155,-.1836,.4241;-1.6088,-.0327,-.3176;-.2569,.442,-.5688;.7852,-.6063,-.202;.1143,1.7841,.0947;-1.9962,-.125,1.0731;-2.6293,.647,-1.082;-3.3341,-.8425,1.1918;-3.9603,-.0776,-.9355;.7806,-1.8858,-1.02;1.3338,2.4675,-.5579;1.9555,-2.8096,-.683;2.4761,2.8219,.3978;3.3278,-2.1223,-.7667;3.2679,1.6357,.9507;3.8255,-1.5281,.5594;4.1579,.9468,-.0847;4.7977,-.3572,.3996;-3.8259,-.9006,2.623;-5.0828,.6374,-1.6578;-.1974,.5903,-1.655;.715,-.844,.8657;1.7556,-.1302,-.3237;.3046,1.6155,1.1605;-.7425,2.4617,.0558;-2.0817,.863,1.5591;-1.2461,-.6921,1.6289;-2.3413,.648,-2.137;-2.7646,1.7021,-.7813;-3.1942,-1.8673,.8106;-3.835,-1.0861,-1.3624;.8365,-1.6233,-2.0826;-.1661,-2.4147,-.8894;1.0056,3.3871,-1.0474;1.7223,1.8453,-1.3707;1.9275,-3.6618,-1.3662;1.8201,-3.2306,.3191;2.0662,3.3983,1.2327;3.169,3.4962,-.1156;3.2847,-1.3463,-1.5387;4.0764,-2.8337,-1.124;2.5799,.9185,1.4076;3.9031,1.9867,1.7695;4.3142,-2.3209,1.1324;2.9813,-1.2163,1.1783;4.9497,1.6447,-.3729;3.5978,.7577,-1.0056;5.2957,-.1701,1.3561;5.5906,-.6464,-.2971;-3.9595,.1007,3.0343;-4.7803,-1.4223,2.6859;-3.1112,-1.4333,3.2511;-5.2191,1.6487,-1.2724;-4.867,.7064,-2.7243;-6.0241,.1012,-1.5412;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5377720 0.1659893 0.1502071</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-19.11971 -14.29955 -10.21617 -10.21582 -10.19423 -10.18759 -10.18737 -10.16409 -10.16312 -10.16172 -10.16150 -10.16103 -10.16049 -10.15974 -10.15938 -10.15905 -10.15663 -10.15645 -10.15617 -10.15548 -1.04764 -0.93113 -0.82571 -0.80431 -0.80278 -0.79907 -0.75247 -0.74274 -0.73199 -0.69782 -0.67943 -0.67262 -0.64713 -0.61642 -0.61142 -0.58999 -0.57424 -0.56844 -0.55820 -0.55246 -0.50424 -0.49771 -0.48598 -0.48160 -0.46724 -0.46288 -0.45331 -0.44499 -0.43787 -0.43504 -0.42881 -0.42349 -0.41572 -0.40457 -0.40235 -0.39664 -0.39091 -0.38408 -0.37930 -0.37729 -0.37416 -0.36932 -0.36534 -0.35938 -0.35571 -0.34807 -0.33721 -0.33637 -0.33099 -0.32365 -0.32312 -0.32064 -0.31791 -0.31186 -0.30735 -0.30388 -0.29807 -0.25873 -0.21227</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="571">0.00014 0.00145 0.00590 0.00877 0.01751 0.01984 0.02313 0.02727 0.03159 0.03467 0.04013 0.04134 0.04760 0.04957 0.05636 0.05678 0.06111 0.06213 0.06463 0.06976 0.07368 0.07564 0.07996 0.08166 0.08473 0.08709 0.09043 0.09634 0.09791 0.10145 0.10629 0.10784 0.11013 0.11394 0.11486 0.12047 0.12285 0.12456 0.13220 0.13343 0.13726 0.14185 0.14507 0.14772 0.14975 0.15086 0.15492 0.15629 0.16012 0.16375 0.16562 0.16747 0.16855 0.17154 0.17489 0.17677 0.18034 0.18413 0.18638 0.18756 0.18951 0.19252 0.19654 0.19676 0.20076 0.20288 0.20458 0.20558 0.20794 0.21022 0.21246 0.21573 0.21620 0.21965 0.22029 0.22359 0.22481 0.22606 0.23055 0.23173 0.23532 0.24102 0.24228 0.24388 0.24715 0.24885 0.25253 0.25463 0.25650 0.26116 0.26135 0.26366 0.26957 0.27388 0.27552 0.27908 0.28050 0.28168 0.28482 0.28907 0.29291 0.29431 0.29704 0.29979 0.30362 0.30472 0.30645 0.31295 0.31605 0.32315 0.32566 0.32755 0.32850 0.33488 0.33616 0.33956 0.34234 0.34659 0.35091 0.35395 0.35682 0.36407 0.36750 0.36959 0.37637 0.38329 0.38929 0.39375 0.39621 0.40879 0.41222 0.41357 0.41767 0.42417 0.43276 0.44481 0.44659 0.44836 0.45705 0.45970 0.46506 0.46996 0.47383 0.47696 0.48302 0.49060 0.49903 0.50652 0.50936 0.52237 0.52790 0.53154 0.53542 0.54037 0.55171 0.56301 0.56881 0.57305 0.58449 0.58918 0.58948 0.59918 0.60217 0.60997 0.61753 0.62019 0.62768 0.63195 0.63803 0.64189 0.64685 0.65426 0.65924 0.66073 0.66517 0.67172 0.67559 0.67680 0.68146 0.68178 0.68639 0.69081 0.69579 0.69924 0.70778 0.71013 0.71137 0.71687 0.71800 0.72443 0.73222 0.73689 0.73909 0.73979 0.74388 0.75028 0.75307 0.75770 0.75859 0.76125 0.76316 0.76760 0.77155 0.77317 0.77690 0.78076 0.78150 0.78622 0.79325 0.79444 0.79718 0.79916 0.80572 0.81606 0.82064 0.82744 0.83248 0.84475 0.84856 0.85316 0.87216 0.87534 0.89050 0.90479 0.91599 0.92440 0.93526 0.94932 0.95137 0.95978 0.96970 0.97818 0.99132 1.00282 1.00707 1.01842 1.03087 1.04959 1.05475 1.07377 1.08787 1.09187 1.09947 1.10586 1.10887 1.14841 1.15472 1.16977 1.18351 1.18879 1.20957 1.21392 1.23026 1.23741 1.24507 1.24912 1.26177 1.28317 1.28885 1.29881 1.31245 1.32152 1.32653 1.33220 1.34173 1.35735 1.37060 1.37934 1.39596 1.41612 1.42041 1.42477 1.43489 1.44375 1.46318 1.46715 1.47439 1.47802 1.48673 1.49211 1.51283 1.52185 1.52844 1.53822 1.54099 1.55014 1.55748 1.56134 1.57056 1.57324 1.57603 1.57757 1.58549 1.58978 1.59662 1.60197 1.60288 1.60863 1.61188 1.61284 1.62074 1.63130 1.63604 1.63658 1.64038 1.64202 1.65055 1.65664 1.66325 1.66596 1.67054 1.68228 1.68747 1.69155 1.69188 1.69936 1.70284 1.70860 1.71277 1.71712 1.72172 1.72623 1.73330 1.73714 1.73898 1.74787 1.75646 1.75883 1.76129 1.76700 1.76827 1.78452 1.79208 1.79920 1.80248 1.81461 1.81785 1.82640 1.83085 1.83632 1.84039 1.85400 1.86274 1.87387 1.87658 1.87926 1.88737 1.88945 1.89369 1.90663 1.91778 1.92641 1.94856 1.95547 1.96415 1.96459 1.98363 1.99482 2.00210 2.02177 2.02389 2.03309 2.04026 2.04555 2.05218 2.06342 2.07691 2.07880 2.09558 2.10310 2.10796 2.12041 2.13141 2.14237 2.15654 2.15805 2.16196 2.17491 2.19099 2.19721 2.20054 2.21161 2.22309 2.22523 2.24645 2.25184 2.25756 2.26934 2.27325 2.27913 2.28778 2.30256 2.31013 2.32257 2.33094 2.34170 2.34834 2.35955 2.36647 2.37311 2.38450 2.39632 2.40391 2.40938 2.41307 2.42316 2.43684 2.43959 2.45305 2.46474 2.47059 2.48445 2.49299 2.49840 2.50738 2.51683 2.51964 2.53677 2.54200 2.54973 2.55507 2.55918 2.57022 2.57591 2.57924 2.58258 2.58467 2.58900 2.59842 2.60107 2.61036 2.61144 2.61750 2.62780 2.63515 2.64183 2.65462 2.65950 2.67951 2.68245 2.69165 2.69641 2.69936 2.71430 2.71958 2.72188 2.72946 2.73393 2.73972 2.74509 2.75089 2.75708 2.77447 2.78050 2.79046 2.79729 2.80516 2.80955 2.82658 2.83275 2.83573 2.84511 2.85466 2.85861 2.86766 2.87124 2.88436 2.89573 2.91220 2.92334 2.93422 2.93839 2.94559 2.95940 2.97117 2.98023 2.98408 2.99194 2.99941 3.00753 3.01935 3.02872 3.03334 3.05957 3.07351 3.09756 3.11092 3.12324 3.13438 3.18275 3.19395 3.21231 3.23294 3.23985 3.26170 3.28503 3.31718 3.34889 3.35200 3.36149 3.38632 3.40072 3.43224 3.45696 3.48157 3.49779 3.54766 3.65558 3.68868 3.72487 3.73504 3.77077 3.78374 3.78766 3.80463 3.81092 3.82865 3.83413 3.84332 3.84934 3.85513 3.86312 3.86717 3.88409 3.89078 3.90758 3.92395 3.99907 4.03548 4.06098 4.07128 4.10786 4.14059 4.18035 4.19300 4.20851 4.23251 4.27264 4.30115 4.34805 4.35521 4.35807 4.39093 4.41706 4.42000 4.44982 4.93253 4.98021 5.15758 5.45829 5.76332 23.81827 23.85076 23.85473 23.85669 23.87577 23.90271 23.91745 23.93697 23.94141 23.95397 23.95855 23.96513 23.97620 23.97905 23.98323 23.99189 24.00217 24.02346 35.60064 49.97224</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3733 0.2079 -0.3114</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4235</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.4512 -130.9221 -128.2936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8669 2.7573 -1.7237</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.5622 1.9669 4.5953 0.8669 2.7573 -1.7237</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.4802 -0.5240 0.0004 -9.6144 -4.6240 -16.3497 -15.9138 -1.8303 1.8637 4.5280</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8122.1299 -2044.6354 -1119.9618 37.5378 79.9471 1.6698 -1.2615 -1.1320 -3.0062 -1629.4678 -1473.2812 -526.7440 -9.1672 -9.0099 6.1280</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">C18H35NO</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="O"
                                 id="a1"
                                 x3="-4.351029"
                                 y3="-0.186519"
                                 z3="0.426558">
                              <property dictRef="g:atomicType">
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.336995"
                                 y3="-0.149023"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.633471"
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.997248"
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                                 z3="3.026767">
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.827978"
                                 y3="-1.419252"
                                 z3="2.672752">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.158952"
                                 y3="-1.443753"
                                 z3="3.275945">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.255773"
                                 y3="1.645913"
                                 z3="-1.244393">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.926622"
                                 y3="0.72617"
                                 z3="-2.72936">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.062717"
                                 y3="0.094349"
                                 z3="-1.520966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H35NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/18C.N.O.35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;1;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/rA:55nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.351,-.1865,.4266;-1.6227,-.0477,-.3263;-.255,.4355,-.5787;.7927,-.6146,-.1986;.1059,1.7925,.0827;-2.0143,-.1342,1.0782;-2.6521,.6444,-1.0947;-3.3559,-.8573,1.2044;-3.9923,-.079,-.9538;.8066,-1.8983,-1.0254;1.3339,2.4904,-.5616;1.9896,-2.8251,-.6812;2.4794,2.8444,.4079;3.3725,-2.1368,-.7675;3.2821,1.6513,.9594;3.8771,-1.533,.5638;4.1824,.9653,-.083;4.8397,-.3418,.401;-3.8642,-.9079,2.6346;-5.1283,.6421,-1.6579;-.1988,.5761,-1.6658;.6983,-.8566,.8666;1.7609,-.1334,-.3018;.29,1.6238,1.1497;-.759,2.4597,.0307;-2.1148,.8619,1.546;-1.2589,-.6913,1.6369;-2.3598,.6552,-2.1491;-2.7905,1.693,-.7705;-3.2308,-1.878,.8098;-3.8745,-1.0938,-1.3653;.8731,-1.6285,-2.0882;-.1409,-2.4315,-.9031;1.0026,3.4142,-1.046;1.7293,1.8699,-1.3736;1.9618,-3.6819,-1.3625;1.8538,-3.2375,.3268;2.0602,3.4114,1.2477;3.1732,3.5253,-.1008;3.3261,-1.3595,-1.5394;4.1207,-2.8527,-1.1232;2.5944,.9268,1.4062;3.9156,2.002,1.7825;4.38,-2.3225,1.1332;3.0301,-1.2296,1.1837;4.9685,1.6722,-.3736;3.617,.7689,-.9999;5.337,-.149,1.3595;5.6335,-.6232,-.3018;-3.9972,.1037,3.0268;-4.828,-1.4193,2.6728;-3.159,-1.4438,3.2759;-5.2558,1.6459,-1.2444;-4.9266,.7262,-2.7294;-6.0627,.0943,-1.521;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5313086 0.1632762 0.1477322</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= 669 669 669 669 669 MxSgAt= 55 MxSgA2= 55.</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= 650 RedAO= T EigKep= 1.26D-06 NBF= 650</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 650 1.00D-06 EigRej= -1.00D+00 NBFU= 650</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= 669 669 669 669 669 MxSgAt= 55 MxSgA2= 55.</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">5.40315854e-01 8.18086113e-02 -1.22524952e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 7 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 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">-0.010386019 0.002843778 0.003320387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262168 -0.003593368 -0.000886967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005219170 0.000525834 -0.003091045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856594 0.001290056 0.001753601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002067340 0.003330750 0.001795349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002206061 0.000271021 0.006959867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001338593 0.002465760 -0.006392604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005308292 -0.004420452 0.009048060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129141 -0.000960707 -0.011552684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002436377 -0.001486269 -0.001008145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151816 0.001139794 -0.003749919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375513 -0.003599415 0.000142642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000815423 0.003594465 0.000498836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826841 -0.001395413 -0.002528740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362247 -0.000177646 0.003668557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253865 -0.000523313 0.003644522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158529 0.000535243 -0.003199056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003220388 -0.000067708 0.000885377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232161 -0.000272588 0.003492919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947320 0.000695310 -0.002227787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000266816 -0.000081175 -0.000218782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000766601 0.000110568 0.000256498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001256578 -0.000503421 0.000151880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235717 -0.000587069 0.000193123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710889 -0.000008252 -0.000299801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996654 0.001068611 -0.000668147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228551 -0.000395836 0.000060375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215919 -0.000424736 -0.000690500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000638445 0.000913480 0.001352324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987690 -0.000264581 -0.001366185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154765 -0.000709576 0.001470299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254340 0.000360500 -0.001786483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001350859 -0.000272398 0.000429365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738861 0.001256231 -0.000941050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238273 -0.000740800 -0.000077612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012064 -0.001549195 -0.000923290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085821 0.000045646 0.001645211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001006205 0.001049896 0.001104019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001385398 0.000753751 -0.000991309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313356 0.000591653 -0.000469910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001238348 -0.001086327 -0.000090762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286267 -0.000365216 -0.000147958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001087829 0.000625611 0.001086563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686099 -0.001239961 0.000905702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148053 0.000060771 -0.000128367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001074185 0.001156778 -0.000545194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516915 -0.000193351 -0.000251114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000575483 0.000830933 0.001462727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115970 -0.000946310 -0.001080324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279823 0.001917917 -0.000904510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662595 -0.000696504 -0.001117238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001845753 -0.000914524 0.001228109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339679 0.001501656 0.001479935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000963567 -0.000326439 -0.002193176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000998717 -0.001133463 0.001492411</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011552684</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002215412</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">-837.260109169959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.260109931602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000761643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.260109934996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.260109939725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.260109939923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.260109939981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.260109940009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.260109939979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-837.260109940</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.332005533068e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.416102794223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009142698596e+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=  6606028800 LenX=  6605112214 LenY=  6604662644</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">PT100641.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-11-25T19:34:50.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.063507 0.565386 -0.223456 -0.623371 -0.157503 -0.367810 -0.180411 -0.108213 0.014111 -0.169281 -0.249075 -0.485335 -0.483267 -0.203579 -0.154138 -0.104832 -0.109196 -0.582931 -0.597927 -0.593482 0.116546 0.138434 0.134776 0.148830 0.143656 0.140922 0.150292 0.142151 0.126857 0.138871 0.138427 0.146534 0.158585 0.139065 0.134784 0.139596 0.145736 0.144633 0.131710 0.133079 0.134547 0.128872 0.135545 0.136529 0.133247 0.137934 0.117382 0.139676 0.141176 0.151645 0.152824 0.135558 0.150891 0.136238 0.152270</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="79">-19.11791 -14.30156 -10.21739 -10.21720 -10.19696 -10.18979 -10.18929 -10.16641 -10.16560 -10.16404 -10.16361 -10.16312 -10.16250 -10.16186 -10.16166 -10.16121 -10.15832 -10.15830 -10.15818 -10.15744 -1.03509 -0.92295 -0.82166 -0.80083 -0.79924 -0.79571 -0.74962 -0.74072 -0.73015 -0.69585 -0.67760 -0.67146 -0.64567 -0.61539 -0.60678 -0.58948 -0.57308 -0.56788 -0.55700 -0.55198 -0.50023 -0.49359 -0.48325 -0.47933 -0.46479 -0.46012 -0.45177 -0.44302 -0.43547 -0.43398 -0.42772 -0.42122 -0.41355 -0.40353 -0.40155 -0.39689 -0.39049 -0.38368 -0.37851 -0.37682 -0.37485 -0.36855 -0.36411 -0.35825 -0.35469 -0.34690 -0.33729 -0.33655 -0.33109 -0.32347 -0.32312 -0.32156 -0.31838 -0.31167 -0.30704 -0.30419 -0.29847 -0.25820 -0.21286</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="571">0.00018 0.00180 0.00608 0.00873 0.01739 0.01976 0.02312 0.02714 0.03169 0.03461 0.03981 0.04107 0.04742 0.04934 0.05595 0.05636 0.06078 0.06166 0.06417 0.06912 0.07332 0.07522 0.07927 0.08098 0.08432 0.08625 0.08992 0.09559 0.09699 0.10052 0.10234 0.10675 0.10943 0.11298 0.11426 0.11948 0.12205 0.12377 0.13129 0.13256 0.13647 0.14064 0.14385 0.14617 0.14822 0.14962 0.15380 0.15436 0.15905 0.16177 0.16468 0.16644 0.16747 0.16999 0.17380 0.17547 0.17894 0.18284 0.18522 0.18624 0.18888 0.19101 0.19483 0.19579 0.19884 0.20127 0.20375 0.20388 0.20699 0.20914 0.21106 0.21357 0.21542 0.21816 0.21879 0.22226 0.22294 0.22447 0.22852 0.22992 0.23319 0.23925 0.24035 0.24213 0.24507 0.24794 0.25019 0.25272 0.25384 0.25787 0.25946 0.26114 0.26661 0.27047 0.27272 0.27712 0.27747 0.27919 0.28241 0.28729 0.29023 0.29171 0.29427 0.29662 0.30046 0.30285 0.30402 0.31040 0.31322 0.32069 0.32356 0.32491 0.32561 0.33120 0.33334 0.33693 0.34055 0.34413 0.34880 0.35034 0.35428 0.36056 0.36499 0.36616 0.37358 0.38073 0.38664 0.39145 0.39433 0.40793 0.41050 0.41294 0.41596 0.42253 0.43021 0.44365 0.44603 0.44764 0.45572 0.45742 0.46310 0.46836 0.47133 0.47312 0.48163 0.48722 0.49743 0.50447 0.50583 0.52152 0.52812 0.53070 0.53334 0.53965 0.54921 0.55980 0.56587 0.57030 0.58056 0.58453 0.58732 0.59557 0.59742 0.60731 0.61506 0.61620 0.62403 0.62706 0.63488 0.63760 0.64394 0.65167 0.65648 0.65803 0.66198 0.66921 0.67275 0.67411 0.67872 0.67957 0.68224 0.68814 0.69295 0.69550 0.70517 0.70744 0.70896 0.71487 0.71545 0.72120 0.73036 0.73419 0.73531 0.73751 0.74149 0.74881 0.75048 0.75581 0.75681 0.75919 0.76187 0.76429 0.76877 0.77116 0.77461 0.77809 0.77954 0.78308 0.78862 0.79117 0.79421 0.79551 0.80322 0.81346 0.81835 0.82510 0.83074 0.84173 0.84686 0.85117 0.87132 0.87202 0.88742 0.90251 0.91436 0.91977 0.93479 0.94800 0.95017 0.95915 0.96755 0.97569 0.98761 1.00093 1.00364 1.01438 1.02997 1.04885 1.05366 1.07126 1.08403 1.08783 1.09672 1.10203 1.10586 1.14246 1.15020 1.16658 1.17907 1.18805 1.20781 1.21321 1.22815 1.23664 1.24266 1.25065 1.25958 1.27718 1.28548 1.29282 1.31206 1.31952 1.32279 1.33107 1.33618 1.35242 1.36794 1.37471 1.39595 1.41431 1.42080 1.42483 1.43387 1.44045 1.45998 1.46308 1.47035 1.47652 1.48406 1.48970 1.51090 1.51839 1.52777 1.53290 1.53661 1.54768 1.55297 1.55811 1.56690 1.56981 1.57315 1.57450 1.58020 1.58432 1.59145 1.59631 1.59692 1.60224 1.60576 1.60705 1.61324 1.62435 1.62961 1.63063 1.63480 1.63774 1.64682 1.64984 1.65743 1.66003 1.66496 1.67900 1.68248 1.68562 1.68644 1.69432 1.69720 1.70307 1.70609 1.71055 1.71639 1.71880 1.72779 1.73161 1.73412 1.74174 1.75082 1.75211 1.75570 1.76080 1.76143 1.77824 1.78436 1.79095 1.79583 1.80725 1.80912 1.82132 1.82291 1.82796 1.83231 1.84241 1.85816 1.86813 1.87043 1.87495 1.88067 1.88224 1.88815 1.90238 1.91036 1.91956 1.94035 1.94706 1.95435 1.95653 1.97764 1.98918 1.99482 2.01442 2.01790 2.02653 2.03673 2.03932 2.04469 2.05632 2.06936 2.07316 2.08673 2.09548 2.10100 2.11381 2.12443 2.13439 2.14730 2.15175 2.15545 2.16628 2.18208 2.18959 2.19330 2.20174 2.21407 2.21754 2.23669 2.24216 2.25227 2.26081 2.26539 2.27337 2.28021 2.29571 2.30417 2.31599 2.32536 2.33324 2.34076 2.35209 2.36009 2.36842 2.37799 2.38814 2.39780 2.40038 2.40455 2.41580 2.43015 2.43359 2.44543 2.46199 2.46692 2.48019 2.48588 2.49304 2.50475 2.51184 2.51611 2.53083 2.53691 2.54229 2.54975 2.55286 2.56241 2.57056 2.57249 2.57616 2.57973 2.58521 2.59251 2.59502 2.60458 2.60681 2.61206 2.62372 2.62904 2.63429 2.64763 2.65428 2.67332 2.67449 2.68511 2.68637 2.68992 2.70424 2.71194 2.71479 2.71995 2.72506 2.72906 2.73804 2.74106 2.74802 2.76501 2.77098 2.77953 2.78604 2.79569 2.79998 2.81596 2.82051 2.82313 2.83391 2.84093 2.84986 2.85972 2.86341 2.87090 2.88133 2.90285 2.90937 2.92519 2.92667 2.93740 2.94632 2.95855 2.96490 2.97210 2.97928 2.98266 2.99718 3.00640 3.01485 3.01915 3.04416 3.05686 3.08083 3.09259 3.10980 3.11862 3.16603 3.18168 3.19298 3.21725 3.22329 3.24530 3.27107 3.30256 3.31845 3.33033 3.34284 3.36680 3.38166 3.41407 3.43735 3.45984 3.48141 3.52729 3.63724 3.67164 3.71997 3.73071 3.76125 3.76892 3.78438 3.79844 3.80421 3.82438 3.82990 3.83568 3.84281 3.84994 3.85579 3.86081 3.87330 3.88070 3.89648 3.91747 3.98905 4.02505 4.04262 4.05648 4.08978 4.11909 4.15836 4.17244 4.19023 4.21580 4.24864 4.27832 4.32588 4.33160 4.33481 4.36850 4.39641 4.39770 4.42775 4.90080 4.94395 5.15519 5.43428 5.72361 23.80429 23.83459 23.83881 23.84320 23.85998 23.88750 23.90454 23.92806 23.93008 23.94226 23.94628 23.95215 23.96453 23.96561 23.96897 23.97795 23.99223 24.01414 35.58494 49.96944</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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.077746 0.544710 -0.210146 -0.606050 -0.151886 -0.376615 -0.196814 -0.104262 0.015805 -0.182739 -0.248019 -0.469863 -0.474560 -0.206578 -0.158968 -0.110964 -0.116864 -0.570676 -0.599851 -0.594352 0.118244 0.137320 0.136714 0.147805 0.143102 0.142307 0.150565 0.143016 0.128881 0.140741 0.139939 0.146149 0.158635 0.138922 0.134687 0.139643 0.145489 0.144681 0.131966 0.132919 0.134521 0.129337 0.135540 0.136601 0.133971 0.137815 0.117676 0.139766 0.141581 0.153357 0.154314 0.136590 0.152891 0.137044 0.153710</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">5.54579490e-01 8.64398483e-02 -1.25127334e-01</array>
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               <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">1.4096 0.2197 -0.3180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4616</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.7106 -130.8937 -128.3120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8504 2.8623 -1.7711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.7385 2.0784 4.6601 0.8504 2.8623 -1.7711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.1783 -0.6688 -0.2066 -9.7268 -4.9091 -16.9051 -16.3063 -1.8660 1.8527 4.6523</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8273.4586 -2070.0441 -1127.8964 38.7879 83.3597 1.8756 -1.0021 0.3134 -3.5211 -1655.3566 -1497.7942 -532.4234 -8.8731 -9.5413 6.1699</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.693E-10</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.383E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.1006907,1.1716102,3.9290805,0.9410269,1.8329146,-0.8653308</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H35N1O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5562303 0.0694616 -0.1283355</array>
               </module>
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                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/gas/CONF15/opt-b3lyp-pople.chk"</scalar>
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                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <module cmlx:templateRef="l103.init">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="168">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">9 9 9 8 8 8 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 1 1 1 7 7 7 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">6 19 30 7 20 31 4 5 21 4 5 21 8 26 27 8 26 27 9 28 29 9 28 29 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 19 30 1 19 30 1 19 30 1 20 31 1 20 31 1 20 31 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 18 46 47 18 46 47 18 46 47 17 48 49 17 48 49 17 48 49 16 48 49 16 48 49 16 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="168">57.325 -179.6963 -60.7331 -57.0966 179.7929 60.8468 72.2637 -53.6881 -171.6994 -158.2642 75.784 -42.2274 -170.7944 68.7361 -51.0746 57.8347 -62.6348 177.5545 170.1513 50.5026 -69.027 -57.6924 -177.3412 63.1292 65.8829 -59.7406 -173.2743 -164.982 69.3945 -44.1391 -48.7088 -174.3323 72.1341 -160.8012 76.5751 -38.4275 72.2123 -50.4114 -165.414 -44.0864 -166.71 78.2873 173.4413 53.0329 -62.8352 -61.1664 178.4253 62.5571 53.5669 -66.8414 177.2904 -124.5543 113.767 -0.7 -2.6368 -124.3156 121.2174 113.1466 -8.5322 -122.9992 -56.8904 -176.5127 61.5313 65.9981 -53.6242 -175.5802 -177.0997 63.278 -58.6779 56.5356 176.2744 -61.7981 176.0465 -64.2147 57.7128 -66.8876 52.8513 174.7788 -61.589 57.8786 177.9839 59.7262 179.1938 -60.7009 -179.5396 -60.072 60.0333 61.4461 -178.123 -58.0244 -59.9742 60.4567 -179.4447 179.3604 -60.2087 59.8899 -53.9706 -176.1821 68.7548 66.4674 -55.744 -170.8072 -177.5188 60.2697 -54.7934 70.5013 -52.312 -167.1417 -167.3565 69.8302 -44.9996 -53.6868 -176.5001 68.6702 92.6476 -30.8162 -145.3612 -145.9501 90.586 -23.959 -30.3092 -153.773 91.6819 70.7783 -53.4357 -168.2788 -166.7094 69.0765 -45.7666 -51.6907 -175.9047 69.2522 -152.8148 85.2744 -29.2403 -30.2075 -152.1183 93.367 84.3391 -37.5717 -152.0864 -171.9836 66.3707 -48.2458 -48.3452 -169.9909 75.3927 66.7683 -54.8773 -169.4938 72.0819 -165.6818 -50.4053 -166.3183 -44.082 71.1945 -51.9543 70.282 -174.4415 71.043 -51.4629 -166.5822 -167.7293 69.7648 -45.3545 -53.1474 -175.6533 69.2274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="159">0.00215 0.00226 0.00227 0.00299 0.00354 0.00384 0.00405 0.00417 0.00534 0.00581 0.00748 0.00816 0.00829 0.00879 0.01034 0.01595 0.01676 0.02010 0.02852 0.03150 0.03448 0.03465 0.03660 0.03723 0.03755 0.03770 0.03801 0.03828 0.03837 0.03851 0.03865 0.03899 0.03953 0.03988 0.04017 0.04046 0.04114 0.04128 0.04173 0.04259 0.04438 0.04488 0.04491 0.04520 0.04561 0.04765 0.04903 0.05028 0.05178 0.05230 0.05717 0.05772 0.05978 0.06405 0.07085 0.07126 0.07130 0.07190 0.07224 0.07258 0.07312 0.07370 0.07403 0.07484 0.07579 0.07699 0.07840 0.07960 0.08254 0.08325 0.09062 0.09404 0.09498 0.10483 0.11133 0.11763 0.11794 0.11998 0.12174 0.12310 0.12507 0.12589 0.12914 0.12940 0.13371 0.14240 0.14675 0.14810 0.14935 0.15519 0.15884 0.16349 0.18688 0.19149 0.20024 0.20323 0.20642 0.21021 0.21194 0.21678 0.22257 0.22585 0.23029 0.24235 0.24764 0.25614 0.25800 0.26097 0.26270 0.26729 0.26953 0.27053 0.27478 0.28076 0.28181 0.28524 0.29251 0.29727 0.29928 0.30315 0.30339 0.30749 0.31255 0.31585 0.31909 0.31953 0.31983 0.32028 0.32094 0.32132 0.32203 0.32227 0.32308 0.32366 0.32404 0.32466 0.32628 0.32851 0.32883 0.33076 0.33199 0.33225 0.33263 0.33382 0.33386 0.33415 0.33452 0.33512 0.33547 0.33620 0.33711 0.33755 0.34065 0.34165 0.34290 0.34426 0.35333 0.36371 0.36763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 71.32 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">0.00026677 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="336">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="336">2.70254 2.70282 2.78245 2.76030 2.75736 2.89354 2.93313 2.07413 2.88557 2.07193 2.05241 2.93374 2.07092 2.06647 2.88993 2.08816 2.06413 2.89044 2.06771 2.09044 2.86996 2.08143 2.86974 2.08133 2.91358 2.07578 2.06751 2.91383 2.06814 2.07075 2.92361 2.06918 2.07416 2.91037 2.07218 2.07332 2.92228 2.07199 2.06907 2.90780 2.06772 2.07182 2.91049 2.07049 2.06476 2.91228 2.07187 2.06930 2.07282 2.07276 2.06564 2.06306 2.06645 2.06561 2.06643 2.06310 1.96678 2.01891 1.99256 1.92342 1.94760 2.01506 1.83314 1.91214 1.87422 1.87349 2.03564 1.91093 1.85731 1.91902 1.88906 1.84090 1.98245 1.89589 1.90635 1.91814 1.90876 1.84734 1.92033 1.95853 1.91409 1.88759 1.90006 1.88195 1.92338 1.90044 1.96451 1.90434 1.88769 1.88233 1.92171 1.87020 1.89530 1.96817 1.88499 1.92255 1.92224 1.87086 1.89454 1.96946 1.88343 1.92233 1.97303 1.89438 1.91911 1.89346 1.92471 1.85492 2.01515 1.90047 1.91595 1.88541 1.90483 1.83303 1.98884 1.88807 1.91339 1.91363 1.90599 1.84867 2.02028 1.89254 1.89728 1.90245 1.89358 1.85037 2.00137 1.89315 1.91563 1.92094 1.88808 1.83770 1.99076 1.90880 1.89884 1.92746 1.88926 1.84253 1.99866 1.89217 1.92190 1.90206 1.90683 1.83492 1.99870 1.88773 1.92307 1.90103 1.90826 1.83794 2.00710 1.90391 1.89817 1.89518 1.90180 1.85143 1.92598 1.92192 1.93136 1.88963 1.89823 1.89586 1.92603 1.93134 1.92179 1.89825 1.88971 1.89586 1.00051 -3.13632 -1.05999 -0.99644 3.13808 1.06204 1.26145 -0.93678 -2.99648 -2.76202 1.32293 -0.73677 -2.98091 1.19976 -0.89139 1.00945 -1.09307 3.09897 2.96980 0.88163 -1.20461 -1.00684 -3.09502 1.10193 1.15021 -1.04227 -3.02386 -2.87922 1.21149 -0.77010 -0.84980 -3.04228 1.25931 -2.80662 1.33638 -0.67082 1.26032 -0.87986 -2.88706 -0.76956 -2.90974 1.36625 3.02708 0.92558 -1.09673 -1.06769 3.11400 1.09168 0.93487 -1.16662 3.09425 -2.17396 1.98554 -0.01232 -0.04610 -2.16978 2.11555 1.97475 -0.14893 -2.14679 -0.99299 -3.08078 1.07386 1.15181 -0.93598 -3.06453 -3.09101 1.10438 -1.02416 0.98658 3.07643 -1.07874 3.07238 -1.12095 1.00706 -1.16761 0.92224 3.05026 -1.07496 1.01012 3.10637 1.04235 3.12744 -1.05950 -3.13361 -1.04853 1.04771 1.07207 -3.10922 -1.01307 -1.04716 1.05474 -3.13229 3.13009 -1.05120 1.04495 -0.94199 -3.07497 1.19995 1.16003 -0.97294 -2.98121 -3.09829 1.05193 -0.95634 1.23048 -0.91300 -2.91719 -2.92095 1.21876 -0.78543 -0.93699 -3.08046 1.19853 1.61700 -0.53783 -2.53705 -2.54733 1.58102 -0.41819 -0.52898 -2.68382 1.60015 1.23524 -0.93267 -2.93709 -2.90971 1.20556 -0.79885 -0.90224 -3.07015 1.20862 -2.66711 1.48835 -0.51035 -0.52722 -2.65493 1.62955 1.47203 -0.65569 -2.65439 -3.00166 1.15841 -0.84205 -0.84380 -2.96691 1.31582 1.16534 -0.95777 -2.95823 1.25789 -2.89181 -0.87983 -2.90299 -0.76950 1.24248 -0.90693 1.22655 -3.04465 1.24017 -0.89801 -2.90724 -2.92720 1.21781 -0.79143 -0.92734 -3.06552 1.20843</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">0.000008 0.000002 0.001289 0.000267</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">-1.244402e-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 9 3 6 7 4 5 21 10 22 23 11 24 25 8 26 27 9 28 29 19 30 20 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 18 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4301 1.4303 1.4724 1.4607 1.4591 1.5312 1.5521 1.0976 1.527 1.0964 1.0861 1.5525 1.0959 1.0935 1.5293 1.105 1.0923 1.5295 1.0942 1.1062 1.5187 1.1014 1.5186 1.1014 1.5418 1.0985 1.0941 1.5419 1.0944 1.0958 1.5471 1.095 1.0976 1.5401 1.0966 1.0971 1.5464 1.0964 1.0949 1.5387 1.0942 1.0964 1.5402 1.0957 1.0926 1.5411 1.0964 1.095 1.0969 1.0969 1.0931 1.0917 1.0935 1.0931 1.0935 1.0917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 3 3 6 2 2 2 4 4 5 3 3 3 10 10 22 3 3 3 11 11 24 2 2 2 8 8 26 2 2 2 9 9 28 1 1 1 6 6 19 1 1 1 7 7 20 4 4 4 12 12 32 5 5 5 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 18 18 44 15 15 15 18 18 46 16 16 16 17 17 48 8 8 8 50 50 51 9 9 9 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 6 7 7 4 5 21 5 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 19 30 19 30 30 7 20 31 20 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 18 46 47 46 47 47 17 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">112.6861 115.6762 114.1669 110.2021 111.5929 115.4566 105.0305 109.5557 107.3822 107.3419 116.6363 109.4909 106.4155 109.9511 108.2339 105.4722 113.5854 108.626 109.2288 109.902 109.3635 105.8423 110.0278 112.214 109.6708 108.1542 108.8635 107.8254 110.2015 108.8878 112.5566 109.1151 108.1557 107.8475 110.1073 107.1535 108.5921 112.7693 108.0014 110.153 110.1335 107.1922 108.5489 112.8437 107.9154 110.14 113.0469 108.5402 109.9587 108.4881 110.277 106.2768 115.4605 108.89 109.7767 108.0254 109.1388 105.023 113.9526 108.1787 109.6295 109.6436 109.2057 105.919 115.7548 108.434 108.7057 109.0036 108.4944 106.0169 114.6691 108.4694 109.7589 110.0629 108.1793 105.2907 114.063 109.3665 108.7953 110.436 108.2458 105.5683 114.5173 108.412 110.117 108.9808 109.253 105.1315 114.5156 108.1594 110.1849 108.9212 109.3364 105.3045 114.9981 109.085 108.759 108.5841 108.9678 106.0773 110.3518 110.1192 110.6594 108.2672 108.7591 108.6229 110.357 110.6579 110.1101 108.7603 108.2716 108.623</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="167">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">9 9 9 8 8 8 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 1 1 1 7 7 7 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">6 19 30 7 20 31 4 5 21 4 5 21 8 26 27 8 26 27 9 28 29 9 28 29 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 19 30 1 19 30 1 19 30 1 20 31 1 20 31 1 20 31 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 18 46 47 18 46 47 18 46 47 17 48 49 17 48 49 17 48 49 16 48 49 16 48 49 16 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="167">57.325 -179.6963 -60.7331 -57.0966 179.7929 60.8468 72.2637 -53.6881 -171.6994 -158.2642 75.784 -42.2274 -170.7944 68.7361 -51.0746 57.8347 -62.6348 177.5545 170.1513 50.5026 -69.027 -57.6924 -177.3412 63.1292 65.8829 -59.7406 -173.2743 -164.982 69.3945 -44.1391 -48.7088 -174.3323 72.1341 -160.8012 76.5751 -38.4275 72.2123 -50.4114 -165.414 -44.0864 -166.71 78.2873 173.4413 53.0329 -62.8352 -61.1664 178.4253 62.5571 53.5669 -66.8414 177.2904 -124.5543 113.767 -0.7 -2.6368 -124.3156 121.2174 113.1466 -8.5322 -122.9992 -56.8904 -176.5127 61.5313 65.9981 -53.6242 -175.5802 -177.0997 63.278 -58.6779 56.5356 176.2744 -61.7981 176.0465 -64.2147 57.7128 -66.8876 52.8513 174.7788 -61.589 57.8786 177.9839 59.7262 179.1938 -60.7009 -179.5396 -60.072 60.0333 61.4461 -178.123 -58.0244 -59.9742 60.4567 -179.4447 179.3604 -60.2087 59.8899 -53.9706 -176.1821 68.7548 66.4674 -55.744 -170.8072 -177.5188 60.2697 -54.7934 70.5013 -52.312 -167.1417 -167.3565 69.8302 -44.9996 -53.6868 -176.5001 68.6702 92.6476 -30.8162 -145.3612 -145.9501 90.586 -23.959 -30.3092 -153.773 91.6819 70.7783 -53.4357 -168.2788 -166.7094 69.0765 -45.7666 -51.6907 -175.9047 69.2522 -152.8148 85.2744 -29.2403 -30.2075 -152.1183 93.367 84.3391 -37.5717 -152.0864 -171.9836 66.3707 -48.2458 -48.3452 -169.9909 75.3927 66.7683 -54.8773 -169.4938 72.0819 -165.6818 -50.4053 -166.3183 -44.082 71.1945 -51.9543 70.282 -174.4415 71.043 -51.4629 -166.5822 -167.7293 69.7648 -45.3545 -53.1474 -175.6533</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.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">670</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">650</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">650</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">670</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1736.5646554779</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">-0.0652230972</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">C18H35NO</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">0.5313086 0.1632762 0.1477322</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= 650 RedAO= T EigKep= 1.26D-06 NBF= 650</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 650 1.00D-06 EigRej= -1.00D+00 NBFU= 650</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= 669 669 669 669 669 MxSgAt= 55 MxSgA2= 55.</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">-837.260109939963</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-837.260109940</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">8.332005532376e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.416102794517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009142698959e+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=  6606028800 LenX=  6605112214 LenY=  6604662644</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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">17063 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= 6606028800 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= 800000000 NMat= 165 IRICut= 412 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 78.79% of shell-pairs survive, threshold= 0.20 IRatSp=79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 4.51D-14 1.00D-09 XBig12= 1.46D+02 1.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 4.51D-14 1.00D-09 XBig12= 1.57D+01 4.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 4.51D-14 1.00D-09 XBig12= 1.25D-01 4.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 4.51D-14 1.00D-09 XBig12= 2.49D-04 1.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 4 Test12= 4.51D-14 1.00D-09 XBig12= 3.92D-07 4.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 5 Test12= 4.51D-14 1.00D-09 XBig12= 4.22D-10 1.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 6 Test12= 4.51D-14 1.00D-09 XBig12= 3.69D-13 6.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 4.51D-14 1.00D-09 XBig12= 4.00D-16 3.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 929 with 168 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 222.72 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">254.412 -0.520 215.115 4.617 -1.397 198.641</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">305.418 -1.882 304.177 0.016 -1.217 307.979</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">PT194419.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-11-25T22:57:37.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-19.11791 -14.30156 -10.21739 -10.21720 -10.19696 -10.18979 -10.18929 -10.16641 -10.16560 -10.16404 -10.16361 -10.16312 -10.16250 -10.16186 -10.16166 -10.16121 -10.15832 -10.15830 -10.15818 -10.15744 -1.03509 -0.92295 -0.82166 -0.80083 -0.79924 -0.79571 -0.74962 -0.74072 -0.73015 -0.69585 -0.67760 -0.67146 -0.64567 -0.61539 -0.60678 -0.58948 -0.57308 -0.56788 -0.55700 -0.55198 -0.50023 -0.49359 -0.48325 -0.47933 -0.46479 -0.46012 -0.45177 -0.44302 -0.43547 -0.43398 -0.42772 -0.42122 -0.41355 -0.40353 -0.40155 -0.39689 -0.39049 -0.38368 -0.37851 -0.37682 -0.37485 -0.36855 -0.36411 -0.35825 -0.35469 -0.34690 -0.33729 -0.33655 -0.33109 -0.32347 -0.32312 -0.32156 -0.31838 -0.31167 -0.30704 -0.30419 -0.29847 -0.25820 -0.21286</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="571">0.00018 0.00180 0.00608 0.00873 0.01739 0.01976 0.02312 0.02714 0.03169 0.03461 0.03981 0.04107 0.04742 0.04934 0.05595 0.05636 0.06078 0.06166 0.06417 0.06912 0.07332 0.07522 0.07927 0.08098 0.08432 0.08625 0.08992 0.09559 0.09699 0.10052 0.10234 0.10675 0.10943 0.11298 0.11426 0.11948 0.12205 0.12377 0.13129 0.13256 0.13647 0.14064 0.14385 0.14617 0.14822 0.14962 0.15380 0.15436 0.15905 0.16177 0.16468 0.16644 0.16747 0.16999 0.17380 0.17547 0.17894 0.18284 0.18522 0.18624 0.18888 0.19101 0.19483 0.19579 0.19884 0.20127 0.20375 0.20388 0.20699 0.20914 0.21106 0.21357 0.21542 0.21816 0.21879 0.22226 0.22294 0.22447 0.22852 0.22992 0.23319 0.23925 0.24035 0.24213 0.24507 0.24794 0.25019 0.25272 0.25384 0.25787 0.25946 0.26114 0.26661 0.27047 0.27272 0.27712 0.27747 0.27919 0.28241 0.28729 0.29023 0.29171 0.29427 0.29662 0.30046 0.30285 0.30402 0.31040 0.31322 0.32069 0.32356 0.32491 0.32561 0.33120 0.33334 0.33693 0.34055 0.34413 0.34880 0.35034 0.35428 0.36056 0.36499 0.36616 0.37358 0.38073 0.38664 0.39145 0.39433 0.40793 0.41050 0.41294 0.41596 0.42253 0.43021 0.44365 0.44603 0.44764 0.45572 0.45742 0.46310 0.46836 0.47133 0.47312 0.48163 0.48722 0.49743 0.50447 0.50583 0.52152 0.52812 0.53070 0.53334 0.53965 0.54921 0.55980 0.56587 0.57030 0.58056 0.58453 0.58732 0.59557 0.59742 0.60731 0.61506 0.61620 0.62403 0.62706 0.63488 0.63760 0.64394 0.65167 0.65648 0.65803 0.66198 0.66921 0.67275 0.67411 0.67872 0.67957 0.68224 0.68814 0.69295 0.69550 0.70517 0.70744 0.70896 0.71487 0.71545 0.72120 0.73036 0.73419 0.73531 0.73751 0.74149 0.74881 0.75048 0.75581 0.75681 0.75919 0.76187 0.76429 0.76877 0.77116 0.77461 0.77809 0.77954 0.78308 0.78862 0.79117 0.79421 0.79551 0.80322 0.81346 0.81835 0.82510 0.83074 0.84173 0.84686 0.85117 0.87132 0.87202 0.88742 0.90251 0.91436 0.91977 0.93479 0.94800 0.95017 0.95915 0.96755 0.97569 0.98761 1.00093 1.00364 1.01438 1.02997 1.04885 1.05366 1.07126 1.08403 1.08783 1.09672 1.10203 1.10586 1.14246 1.15020 1.16658 1.17907 1.18805 1.20781 1.21321 1.22815 1.23664 1.24266 1.25065 1.25958 1.27718 1.28548 1.29282 1.31206 1.31952 1.32279 1.33107 1.33618 1.35242 1.36794 1.37471 1.39595 1.41431 1.42080 1.42483 1.43387 1.44045 1.45998 1.46308 1.47035 1.47652 1.48406 1.48970 1.51090 1.51839 1.52777 1.53290 1.53661 1.54768 1.55297 1.55811 1.56690 1.56981 1.57315 1.57450 1.58020 1.58432 1.59145 1.59631 1.59692 1.60224 1.60576 1.60705 1.61324 1.62435 1.62961 1.63063 1.63480 1.63774 1.64682 1.64984 1.65743 1.66003 1.66496 1.67900 1.68248 1.68562 1.68644 1.69432 1.69720 1.70307 1.70609 1.71055 1.71639 1.71880 1.72779 1.73161 1.73412 1.74174 1.75082 1.75211 1.75570 1.76080 1.76143 1.77824 1.78436 1.79095 1.79583 1.80725 1.80912 1.82132 1.82291 1.82796 1.83231 1.84241 1.85816 1.86813 1.87043 1.87495 1.88067 1.88224 1.88815 1.90238 1.91036 1.91956 1.94035 1.94706 1.95435 1.95653 1.97764 1.98918 1.99482 2.01442 2.01790 2.02653 2.03673 2.03932 2.04469 2.05632 2.06936 2.07316 2.08673 2.09548 2.10100 2.11381 2.12443 2.13439 2.14730 2.15175 2.15545 2.16628 2.18208 2.18959 2.19330 2.20174 2.21407 2.21754 2.23669 2.24216 2.25227 2.26081 2.26539 2.27337 2.28021 2.29571 2.30417 2.31599 2.32536 2.33324 2.34076 2.35209 2.36009 2.36842 2.37799 2.38814 2.39780 2.40038 2.40455 2.41580 2.43015 2.43359 2.44543 2.46199 2.46692 2.48019 2.48588 2.49304 2.50475 2.51184 2.51611 2.53083 2.53691 2.54229 2.54975 2.55286 2.56241 2.57056 2.57249 2.57616 2.57973 2.58521 2.59251 2.59502 2.60458 2.60681 2.61206 2.62372 2.62904 2.63429 2.64763 2.65428 2.67332 2.67449 2.68511 2.68637 2.68992 2.70424 2.71194 2.71479 2.71995 2.72506 2.72906 2.73804 2.74106 2.74802 2.76501 2.77098 2.77953 2.78604 2.79569 2.79998 2.81596 2.82051 2.82313 2.83391 2.84093 2.84986 2.85972 2.86341 2.87090 2.88133 2.90285 2.90937 2.92519 2.92667 2.93740 2.94632 2.95855 2.96490 2.97210 2.97928 2.98266 2.99718 3.00640 3.01485 3.01915 3.04416 3.05686 3.08083 3.09259 3.10980 3.11862 3.16603 3.18168 3.19298 3.21725 3.22329 3.24530 3.27107 3.30256 3.31845 3.33033 3.34284 3.36680 3.38166 3.41407 3.43735 3.45984 3.48141 3.52729 3.63724 3.67164 3.71997 3.73071 3.76125 3.76892 3.78438 3.79844 3.80421 3.82438 3.82990 3.83568 3.84281 3.84994 3.85579 3.86081 3.87330 3.88070 3.89648 3.91747 3.98905 4.02505 4.04262 4.05648 4.08978 4.11909 4.15836 4.17244 4.19023 4.21580 4.24864 4.27832 4.32588 4.33160 4.33481 4.36850 4.39641 4.39770 4.42775 4.90080 4.94395 5.15519 5.43428 5.72361 23.80429 23.83459 23.83881 23.84320 23.85998 23.88750 23.90454 23.92806 23.93008 23.94226 23.94628 23.95215 23.96453 23.96561 23.96897 23.97795 23.99223 24.01414 35.58494 49.96944</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.077745 0.544710 -0.210146 -0.606050 -0.151886 -0.376615 -0.196814 -0.104262 0.015805 -0.182739 -0.248019 -0.469863 -0.474560 -0.206578 -0.158968 -0.110964 -0.116864 -0.570676 -0.599851 -0.594352 0.118244 0.137320 0.136714 0.147805 0.143102 0.142307 0.150565 0.143016 0.128881 0.140741 0.139939 0.146149 0.158635 0.138922 0.134687 0.139643 0.145489 0.144681 0.131966 0.132919 0.134521 0.129337 0.135540 0.136601 0.133971 0.137815 0.117676 0.139766 0.141581 0.153357 0.154314 0.136590 0.152891 0.137044 0.153710</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N 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="20">-0.077745 0.544710 -0.091902 -0.332015 0.139021 -0.083743 0.075083 0.036478 0.155744 0.122044 0.025590 -0.184731 -0.197912 0.060863 0.105908 0.159607 0.138628 -0.289330 -0.155590 -0.150707</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">5.54579367e-01 8.64398884e-02 -1.25127167e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54412205e+02 -5.20307746e-01 2.15114616e+02 4.61696582e+00 -1.39683161e+00 1.98640710e+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">-0.0008 -0.0006 -0.0005 1.4905 4.1943 6.4047 33.4643 37.0342 48.0236</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">33.4627 37.0232 48.0206 85.9618 108.6608 129.1415 151.9218 158.6984 163.8491 178.3682 202.5520 211.4826 220.0559 226.4658 232.5301 239.3863 258.0627 262.1025 289.8090 293.0702 322.3230 340.4229 370.3432 400.0101 406.8621 421.7128 447.4651 464.9842 478.5027 489.1889 502.4251 521.6058 529.4807 554.7035 626.5862 729.3105 748.0926 757.9342 779.6640 792.6624 827.8300 843.5172 863.8878 870.6302 879.7183 891.5098 892.8421 920.8275 934.2778 945.5552 960.2208 968.6922 975.7845 978.4902 984.9205 1017.6554 1026.4740 1047.9106 1056.7699 1071.7779 1079.0287 1085.4890 1093.1829 1098.9233 1113.9311 1115.9075 1122.8999 1127.0568 1157.9516 1160.2326 1161.9202 1172.7396 1184.8728 1197.5900 1199.7243 1209.4737 1226.0465 1252.1295 1261.7595 1272.1965 1275.9000 1306.9997 1318.0330 1322.7763 1325.5967 1326.7508 1335.0393 1340.4533 1344.1848 1349.5646 1356.1192 1357.0606 1360.1405 1368.4456 1372.5494 1380.4320 1384.2780 1389.7494 1393.3363 1395.5334 1403.1206 1404.9874 1410.9818 1420.8939 1422.3267 1425.2086 1434.7017 1479.2566 1482.8471 1484.1999 1488.1533 1489.6046 1491.8890 1492.2393 1494.4771 1498.5472 1499.9898 1501.4088 1503.6642 1504.2431 1506.2083 1508.7949 1510.5240 1527.3941 2903.1927 2919.0995 2958.8793 2964.6761 2991.2738 2994.9305 2997.8387 2998.5629 3001.0380 3008.1312 3011.1616 3013.2673 3015.6872 3019.0429 3022.7792 3023.2072 3029.9392 3030.3537 3030.8301 3033.0557 3038.4988 3042.4398 3046.3344 3051.5417 3053.0037 3058.5679 3061.3663 3064.7160 3074.2995 3075.5223 3097.5972 3097.9761 3107.2464 3107.5620 3152.2835</array>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1/18C.N.O.35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;1;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/rA:55nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.351,-.1865,.4266;-1.6227,-.0477,-.3263;-.255,.4355,-.5787;.7927,-.6146,-.1986;.1059,1.7925,.0827;-2.0143,-.1342,1.0782;-2.6521,.6444,-1.0947;-3.3559,-.8573,1.2044;-3.9923,-.079,-.9538;.8066,-1.8983,-1.0254;1.3339,2.4904,-.5616;1.9896,-2.8251,-.6812;2.4794,2.8444,.4079;3.3725,-2.1368,-.7675;3.2821,1.6513,.9594;3.8771,-1.533,.5638;4.1824,.9653,-.083;4.8397,-.3418,.401;-3.8642,-.9079,2.6346;-5.1283,.6421,-1.6579;-.1988,.5761,-1.6658;.6983,-.8566,.8666;1.7609,-.1334,-.3018;.29,1.6238,1.1497;-.759,2.4597,.0307;-2.1148,.8619,1.546;-1.2589,-.6913,1.6369;-2.3598,.6552,-2.1491;-2.7905,1.693,-.7705;-3.2308,-1.878,.8098;-3.8745,-1.0938,-1.3653;.8731,-1.6285,-2.0882;-.1409,-2.4315,-.9031;1.0026,3.4142,-1.046;1.7293,1.8699,-1.3736;1.9618,-3.6819,-1.3625;1.8538,-3.2375,.3268;2.0602,3.4114,1.2477;3.1732,3.5253,-.1008;3.3261,-1.3595,-1.5394;4.1207,-2.8527,-1.1232;2.5944,.9268,1.4062;3.9156,2.002,1.7825;4.38,-2.3225,1.1332;3.0301,-1.2296,1.1837;4.9685,1.6722,-.3736;3.617,.7689,-.9999;5.337,-.149,1.3595;5.6335,-.6232,-.3018;-3.9972,.1037,3.0268;-4.828,-1.4193,2.6728;-3.159,-1.4438,3.2759;-5.2558,1.6459,-1.2444;-4.9266,.7262,-2.7294;-6.0627,.0943,-1.521;</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=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/gas/CONF15</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou</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=2,14=-4,25=1,30=1,74=-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=6/2</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>
                     </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">Wavefunction dodemorph-cis CONF15 gas</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="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 14 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 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="55">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 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 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="55">0 2 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 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="55">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 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 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">670</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">650</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">650</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">670</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1736.5646554779</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">-0.0652230972</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">C18H35NO</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">0.5313086 0.1632762 0.1477322</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= 650 RedAO= T EigKep= 1.26D-06 NBF= 650</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 650 1.00D-06 EigRej= -1.00D+00 NBFU= 650</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= 669 669 669 669 669 MxSgAt= 55 MxSgA2= 55.</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">-837.260109939930</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-837.260109940</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">8.332005533889e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.416102795021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009142699312e+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=  6606028800 LenX=  6605112214 LenY=  6604662644</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">PT1235.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-11-25T22:58:58.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-19.11791 -14.30156 -10.21739 -10.21720 -10.19696 -10.18979 -10.18929 -10.16641 -10.16560 -10.16404 -10.16361 -10.16312 -10.16250 -10.16186 -10.16166 -10.16121 -10.15832 -10.15830 -10.15818 -10.15744 -1.03509 -0.92295 -0.82166 -0.80083 -0.79924 -0.79571 -0.74962 -0.74072 -0.73015 -0.69585 -0.67760 -0.67146 -0.64567 -0.61539 -0.60678 -0.58948 -0.57308 -0.56788 -0.55700 -0.55198 -0.50023 -0.49359 -0.48325 -0.47933 -0.46479 -0.46012 -0.45177 -0.44302 -0.43547 -0.43398 -0.42772 -0.42122 -0.41355 -0.40353 -0.40155 -0.39689 -0.39049 -0.38368 -0.37851 -0.37682 -0.37485 -0.36855 -0.36411 -0.35825 -0.35469 -0.34690 -0.33729 -0.33655 -0.33109 -0.32347 -0.32312 -0.32156 -0.31838 -0.31167 -0.30704 -0.30419 -0.29847 -0.25820 -0.21286</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.077746 0.544710 -0.210146 -0.606050 -0.151886 -0.376615 -0.196814 -0.104262 0.015805 -0.182739 -0.248019 -0.469863 -0.474560 -0.206578 -0.158968 -0.110964 -0.116864 -0.570676 -0.599851 -0.594352 0.118244 0.137320 0.136714 0.147805 0.143102 0.142307 0.150565 0.143016 0.128881 0.140741 0.139939 0.146149 0.158635 0.138922 0.134687 0.139643 0.145489 0.144681 0.131966 0.132919 0.134521 0.129337 0.135540 0.136601 0.133971 0.137815 0.117676 0.139766 0.141581 0.153357 0.154314 0.136590 0.152891 0.137044 0.153710</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">1.4096 0.2197 -0.3180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4616</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.7106 -130.8937 -128.3120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8504 2.8623 -1.7711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.7385 2.0784 4.6601 0.8504 2.8623 -1.7711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.1783 -0.6688 -0.2066 -9.7268 -4.9091 -16.9051 -16.3063 -1.8660 1.8527 4.6523</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8273.4586 -2070.0441 -1127.8964 38.7879 83.3597 1.8756 -1.0021 0.3134 -3.5211 -1655.3566 -1497.7942 -532.4234 -8.8731 -9.5413 6.1699</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="571">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="79">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO</scalar>
                           <formula concise="C 18.0 H 35.0 N 1.0 O 1.0" formalCharge="0">
                              <atomArray count="18.0 35.0 1.0 1.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2022-11-25T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction dodemorph-cis CONF15 gas</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=-837.2601099</scalar>
                           <scalar dataType="xsd:string">RMSD=1.945e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.5562304,0.0694615,-0.1283355</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-5.100692,1.1716108,3.9290812,0.9410274,1.832915,-0.8653306</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C18H35N1O1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.3057190543</scalar>
                           <scalar dataType="xsd:string">-0.1601565078</scalar>
                           <scalar dataType="xsd:string">0.3671447688</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.5642827314</scalar>
                           <scalar dataType="xsd:string">-0.1244950804</scalar>
                           <scalar dataType="xsd:string">-0.3491157437</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1957210049</scalar>
                           <scalar dataType="xsd:string">0.3224623887</scalar>
                           <scalar dataType="xsd:string">-0.6576548448</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8526068037</scalar>
                           <scalar dataType="xsd:string">-0.6327420105</scalar>
                           <scalar dataType="xsd:string">-0.0804655413</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1411121841</scalar>
                           <scalar dataType="xsd:string">1.7784001504</scalar>
                           <scalar dataType="xsd:string">-0.2382160514</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.9828129289</scalar>
                           <scalar dataType="xsd:string">0.0320937286</scalar>
                           <scalar dataType="xsd:string">1.0415504638</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5837840242</scalar>
                           <scalar dataType="xsd:string">0.4105529972</scalar>
                           <scalar dataType="xsd:string">-1.2454488822</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.3207795774</scalar>
                           <scalar dataType="xsd:string">-0.6729351151</scalar>
                           <scalar dataType="xsd:string">1.2683793301</scalar>
                        </list>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9207425566</scalar>
                           <scalar dataType="xsd:string">-0.2920980576</scalar>
                           <scalar dataType="xsd:string">-1.0040289981</scalar>
                        </list>
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                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8930869474</scalar>
                           <scalar dataType="xsd:string">-2.0412286871</scalar>
                           <scalar dataType="xsd:string">-0.6688387541</scalar>
                        </list>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3759298753</scalar>
                           <scalar dataType="xsd:string">2.3665290253</scalar>
                           <scalar dataType="xsd:string">-0.9727010616</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.0765093387</scalar>
                           <scalar dataType="xsd:string">-2.8799338027</scalar>
                           <scalar dataType="xsd:string">-0.1461360012</scalar>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.4992311565</scalar>
                           <scalar dataType="xsd:string">2.8978770489</scalar>
                           <scalar dataType="xsd:string">-0.0597965238</scalar>
                        </list>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.258931"
                        y3="-0.691285"
                        z3="1.636932">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.359822"
                        y3="0.655216"
                        z3="-2.149111">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.790541"
                        y3="1.692953"
                        z3="-0.770541">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.230817"
                        y3="-1.878014"
                        z3="0.809765">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.874528"
                        y3="-1.093764"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="0.873119"
                        y3="-1.628542"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.140889"
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                     </property>
                  </atom>
                  <atom elementType="H"
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                  </atom>
                  <atom elementType="H"
                        id="a36"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="2.060175"
                        y3="3.4114"
                        z3="1.247677">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="3.173186"
                        y3="3.525253"
                        z3="-0.100775">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="3.326097"
                        y3="-1.359515"
                        z3="-1.539385">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="4.120734"
                        y3="-2.852671"
                        z3="-1.12319">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="2.59444"
                        y3="0.926815"
                        z3="1.406176">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.915612"
                        y3="2.002012"
                        z3="1.782549">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="4.380039"
                        y3="-2.322453"
                        z3="1.133187">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="3.030067"
                        y3="-1.229617"
                        z3="1.18371">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="4.968516"
                        y3="1.672201"
                        z3="-0.373551">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="3.616958"
                        y3="0.768943"
                        z3="-0.999918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="5.336995"
                        y3="-0.149023"
                        z3="1.359511">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="5.633471"
                        y3="-0.623233"
                        z3="-0.301771">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.997248"
                        y3="0.103693"
                        z3="3.026767">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.827978"
                        y3="-1.419252"
                        z3="2.672752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.158952"
                        y3="-1.443753"
                        z3="3.275945">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.255773"
                        y3="1.645913"
                        z3="-1.244393">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.926622"
                        y3="0.72617"
                        z3="-2.72936">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.062717"
                        y3="0.094349"
                        z3="-1.520966">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C18H35NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/18C.N.O.35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;1;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/rA:55nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.351,-.1865,.4266;-1.6227,-.0477,-.3263;-.255,.4355,-.5787;.7927,-.6146,-.1986;.1059,1.7925,.0827;-2.0143,-.1342,1.0782;-2.6521,.6444,-1.0947;-3.3559,-.8573,1.2044;-3.9923,-.079,-.9538;.8066,-1.8983,-1.0254;1.3339,2.4904,-.5616;1.9896,-2.8251,-.6812;2.4794,2.8444,.4079;3.3725,-2.1368,-.7675;3.2821,1.6513,.9594;3.8771,-1.533,.5638;4.1824,.9653,-.083;4.8397,-.3418,.401;-3.8642,-.9079,2.6346;-5.1283,.6421,-1.6579;-.1988,.5761,-1.6658;.6983,-.8566,.8666;1.7609,-.1334,-.3018;.29,1.6238,1.1497;-.759,2.4597,.0307;-2.1148,.8619,1.546;-1.2589,-.6913,1.6369;-2.3598,.6552,-2.1491;-2.7905,1.693,-.7705;-3.2308,-1.878,.8098;-3.8745,-1.0938,-1.3653;.8731,-1.6285,-2.0882;-.1409,-2.4315,-.9031;1.0026,3.4142,-1.046;1.7293,1.8699,-1.3736;1.9618,-3.6819,-1.3625;1.8538,-3.2375,.3268;2.0602,3.4114,1.2477;3.1732,3.5253,-.1008;3.3261,-1.3595,-1.5394;4.1207,-2.8527,-1.1232;2.5944,.9268,1.4062;3.9156,2.002,1.7825;4.38,-2.3225,1.1332;3.0301,-1.2296,1.1837;4.9685,1.6722,-.3736;3.617,.7689,-.9999;5.337,-.149,1.3595;5.6335,-.6232,-.3018;-3.9972,.1037,3.0268;-4.828,-1.4193,2.6728;-3.159,-1.4438,3.2759;-5.2558,1.6459,-1.2444;-4.9266,.7262,-2.7294;-6.0627,.0943,-1.521;</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=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/gas/CONF15</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td</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=1,74=-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=6/2</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 dodemorph-cis CONF15 gas</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="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 14 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 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="55">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 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 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="55">0 2 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 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="55">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 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 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">670</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">650</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">650</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">670</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1736.5646554779</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">-0.0652230972</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">C18H35NO</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">0.5313086 0.1632762 0.1477322</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= 650 RedAO= T EigKep= 1.26D-06 NBF= 650</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 650 1.00D-06 EigRej= -1.00D+00 NBFU= 650</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= 669 669 669 669 669 MxSgAt= 55 MxSgA2= 55.</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">-837.260109939931</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-837.260109940</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">8.332005533889e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.416102795021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009142699312e+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=  6606028800 LenX=  6605112214 LenY=  6604662644</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">5.1361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">241.40</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0009</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">80</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64476</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">82</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13676</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">83</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.23047</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-837.071361957</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">5.1821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">239.25</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0025</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69108</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">5.2967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">234.08</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0240</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">82</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65552</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">83</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11374</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">85</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20417</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">5.5324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">224.11</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0038</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">80</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.24270</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">83</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.58697</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">84</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.28737</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">5.7107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">217.11</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0024</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">83</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26534</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">84</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60355</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">86</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18277</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">5.7914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">214.08</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0118</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">82</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18349</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">85</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64835</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12333</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">5.8782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">210.92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0042</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">84</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16402</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">86</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64116</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19857</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">5.9160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">209.58</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0011</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">85</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13312</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">86</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18786</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63702</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">6.0459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">205.07</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0020</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">88</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65670</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">89</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13187</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14373</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">6.1478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">201.67</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0004</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">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">88</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13291</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">79</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">89</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67821</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT50324.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-11-25T23:51:29.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-19.11791 -14.30156 -10.21739 -10.21720 -10.19696 -10.18979 -10.18929 -10.16641 -10.16560 -10.16404 -10.16361 -10.16312 -10.16250 -10.16186 -10.16166 -10.16121 -10.15832 -10.15830 -10.15818 -10.15744 -1.03509 -0.92295 -0.82166 -0.80083 -0.79924 -0.79571 -0.74962 -0.74072 -0.73015 -0.69585 -0.67760 -0.67146 -0.64567 -0.61539 -0.60678 -0.58948 -0.57308 -0.56788 -0.55700 -0.55198 -0.50023 -0.49359 -0.48325 -0.47933 -0.46479 -0.46012 -0.45177 -0.44302 -0.43547 -0.43398 -0.42772 -0.42122 -0.41355 -0.40353 -0.40155 -0.39689 -0.39049 -0.38368 -0.37851 -0.37682 -0.37485 -0.36855 -0.36411 -0.35825 -0.35469 -0.34690 -0.33729 -0.33655 -0.33109 -0.32347 -0.32312 -0.32156 -0.31838 -0.31167 -0.30704 -0.30419 -0.29847 -0.25820 -0.21286</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.077746 0.544710 -0.210146 -0.606050 -0.151886 -0.376615 -0.196814 -0.104262 0.015805 -0.182739 -0.248019 -0.469863 -0.474560 -0.206578 -0.158968 -0.110964 -0.116864 -0.570676 -0.599851 -0.594352 0.118244 0.137320 0.136714 0.147805 0.143102 0.142307 0.150565 0.143016 0.128881 0.140741 0.139939 0.146149 0.158635 0.138922 0.134687 0.139643 0.145489 0.144681 0.131966 0.132919 0.134521 0.129337 0.135540 0.136601 0.133971 0.137815 0.117676 0.139766 0.141581 0.153357 0.154314 0.136590 0.152891 0.137044 0.153710</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">1.4096 0.2197 -0.3180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4616</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.7106 -130.8937 -128.3120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8504 2.8623 -1.7711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.7385 2.0784 4.6601 0.8504 2.8623 -1.7711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.1783 -0.6688 -0.2066 -9.7268 -4.9091 -16.9051 -16.3063 -1.8660 1.8527 4.6523</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8273.4586 -2070.0441 -1127.8964 38.7879 83.3597 1.8756 -1.0021 0.3134 -3.5211 -1655.3566 -1497.7942 -532.4234 -8.8731 -9.5413 6.1699</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="79">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO</scalar>
                           <formula concise="C 18.0 H 35.0 N 1.0 O 1.0" formalCharge="0">
                              <atomArray count="18.0 35.0 1.0 1.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2022-11-25T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum dodemorph-cis CONF15 gas</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=-837.2601099</scalar>
                           <scalar dataType="xsd:string">RMSD=9.587e-10</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C18H35N1O1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.3057190543</scalar>
                           <scalar dataType="xsd:string">-0.1601565078</scalar>
                           <scalar dataType="xsd:string">0.3671447688</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.5642827314</scalar>
                           <scalar dataType="xsd:string">-0.1244950804</scalar>
                           <scalar dataType="xsd:string">-0.3491157437</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1957210049</scalar>
                           <scalar dataType="xsd:string">0.3224623887</scalar>
                           <scalar dataType="xsd:string">-0.6576548448</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8526068037</scalar>
                           <scalar dataType="xsd:string">-0.6327420105</scalar>
                           <scalar dataType="xsd:string">-0.0804655413</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1411121841</scalar>
                           <scalar dataType="xsd:string">1.7784001504</scalar>
                           <scalar dataType="xsd:string">-0.2382160514</scalar>
                        </list>
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                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.9828129289</scalar>
                           <scalar dataType="xsd:string">0.0320937286</scalar>
                           <scalar dataType="xsd:string">1.0415504638</scalar>
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                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5837840242</scalar>
                           <scalar dataType="xsd:string">0.4105529972</scalar>
                           <scalar dataType="xsd:string">-1.2454488822</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.3207795774</scalar>
                           <scalar dataType="xsd:string">-0.6729351151</scalar>
                           <scalar dataType="xsd:string">1.2683793301</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
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                           <scalar dataType="xsd:string">-1.0040289981</scalar>
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                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8930869474</scalar>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3759298753</scalar>
                           <scalar dataType="xsd:string">2.3665290253</scalar>
                           <scalar dataType="xsd:string">-0.9727010616</scalar>
                        </list>
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                           <atom elementType="C" id="a12"/>
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                           <scalar dataType="xsd:string">2.0765093387</scalar>
                           <scalar dataType="xsd:string">-2.8799338027</scalar>
                           <scalar dataType="xsd:string">-0.1461360012</scalar>
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                           <scalar dataType="xsd:string">2.4992311565</scalar>
                           <scalar dataType="xsd:string">2.8978770489</scalar>
                           <scalar dataType="xsd:string">-0.0597965238</scalar>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.4552583728</scalar>
                           <scalar dataType="xsd:string">-2.2017563576</scalar>
                           <scalar dataType="xsd:string">-0.3268449803</scalar>
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                        y3="0.655216"
                        z3="-2.149111">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.790541"
                        y3="1.692953"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
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                        id="a36"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
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                        id="a39"
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                  </atom>
                  <atom elementType="H"
                        id="a40"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="4.120734"
                        y3="-2.852671"
                        z3="-1.12319">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="2.59444"
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                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.915612"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="4.380039"
                        y3="-2.322453"
                        z3="1.133187">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="3.030067"
                        y3="-1.229617"
                        z3="1.18371">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="4.968516"
                        y3="1.672201"
                        z3="-0.373551">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="3.616958"
                        y3="0.768943"
                        z3="-0.999918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="5.336995"
                        y3="-0.149023"
                        z3="1.359511">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="5.633471"
                        y3="-0.623233"
                        z3="-0.301771">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.997248"
                        y3="0.103693"
                        z3="3.026767">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.827978"
                        y3="-1.419252"
                        z3="2.672752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.158952"
                        y3="-1.443753"
                        z3="3.275945">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.255773"
                        y3="1.645913"
                        z3="-1.244393">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.926622"
                        y3="0.72617"
                        z3="-2.72936">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.062717"
                        y3="0.094349"
                        z3="-1.520966">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C18H35NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/18C.N.O.35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;1;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/rA:55nO0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.351,-.1865,.4266;-1.6227,-.0477,-.3263;-.255,.4355,-.5787;.7927,-.6146,-.1986;.1059,1.7925,.0827;-2.0143,-.1342,1.0782;-2.6521,.6444,-1.0947;-3.3559,-.8573,1.2044;-3.9923,-.079,-.9538;.8066,-1.8983,-1.0254;1.3339,2.4904,-.5616;1.9896,-2.8251,-.6812;2.4794,2.8444,.4079;3.3725,-2.1368,-.7675;3.2821,1.6513,.9594;3.8771,-1.533,.5638;4.1824,.9653,-.083;4.8397,-.3418,.401;-3.8642,-.9079,2.6346;-5.1283,.6421,-1.6579;-.1988,.5761,-1.6658;.6983,-.8566,.8666;1.7609,-.1334,-.3018;.29,1.6238,1.1497;-.759,2.4597,.0307;-2.1148,.8619,1.546;-1.2589,-.6913,1.6369;-2.3598,.6552,-2.1491;-2.7905,1.693,-.7705;-3.2308,-1.878,.8098;-3.8745,-1.0938,-1.3653;.8731,-1.6285,-2.0882;-.1409,-2.4315,-.9031;1.0026,3.4142,-1.046;1.7293,1.8699,-1.3736;1.9618,-3.6819,-1.3625;1.8538,-3.2375,.3268;2.0602,3.4114,1.2477;3.1732,3.5253,-.1008;3.3261,-1.3595,-1.5394;4.1207,-2.8527,-1.1232;2.5944,.9268,1.4062;3.9156,2.002,1.7825;4.38,-2.3225,1.1332;3.0301,-1.2296,1.1837;4.9685,1.6722,-.3736;3.617,.7689,-.9999;5.337,-.149,1.3595;5.6335,-.6232,-.3018;-3.9972,.1037,3.0268;-4.828,-1.4193,2.6728;-3.159,-1.4438,3.2759;-5.2558,1.6459,-1.2444;-4.9266,.7262,-2.7294;-6.0627,.0943,-1.521;</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=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/gas/CONF15</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</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=1,74=-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=6/2</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 dodemorph-cis CONF15 gas</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="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 14 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 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="55">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 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 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="55">0 2 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 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="55">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 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 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">1215</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">1095</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1095</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1545</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1215</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1736.5646554779</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">-0.0652230972</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">C18H35NO</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">0.5313086 0.1632762 0.1477322</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= 1095 RedAO= T EigKep= 2.03D-06 NBF= 1095</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1094 1.00D-06 EigRej= 6.10D-07 NBFU= 1094</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= 1204 1204 1204 1204 1204 MxSgAt= 55 MxSgA2= 55.</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">-837.267826568359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310571242161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042744673802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310571591574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310710494537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138902963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310716533562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006039026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310717132574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000599011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310717243108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310717246467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310717246666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.310717246601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-837.310717247</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">8.330489559572e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.416172247921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009313142337e+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=  6606028800 LenX=  6603045034 LenY=  6601567594</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">PT49627.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-11-26T00:43:14.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-19.11846 -14.30136 -10.21590 -10.21572 -10.19553 -10.18809 -10.18759 -10.16518 -10.16452 -10.16300 -10.16246 -10.16197 -10.16129 -10.16087 -10.16066 -10.16010 -10.15751 -10.15701 -10.15688 -10.15606 -1.03265 -0.92118 -0.82075 -0.79944 -0.79840 -0.79470 -0.74867 -0.73993 -0.72929 -0.69466 -0.67670 -0.67069 -0.64479 -0.61471 -0.60538 -0.58871 -0.57234 -0.56732 -0.55616 -0.55132 -0.49912 -0.49253 -0.48247 -0.47854 -0.46402 -0.45943 -0.45112 -0.44228 -0.43485 -0.43338 -0.42721 -0.42060 -0.41303 -0.40283 -0.40101 -0.39658 -0.38994 -0.38308 -0.37807 -0.37638 -0.37390 -0.36804 -0.36366 -0.35765 -0.35413 -0.34611 -0.33669 -0.33601 -0.33063 -0.32281 -0.32266 -0.32128 -0.31795 -0.31128 -0.30699 -0.30380 -0.29812 -0.25846 -0.21331</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1015">-0.00142 0.00083 0.00421 0.00677 0.01636 0.01833 0.02163 0.02565 0.03022 0.03351 0.03838 0.03959 0.04549 0.04751 0.05475 0.05506 0.05927 0.06032 0.06257 0.06710 0.07131 0.07327 0.07792 0.07898 0.08271 0.08485 0.08816 0.09344 0.09485 0.09838 0.10174 0.10462 0.10723 0.11024 0.11223 0.11722 0.11959 0.12173 0.12847 0.13048 0.13295 0.13720 0.13986 0.14344 0.14472 0.14699 0.15005 0.15078 0.15466 0.15904 0.16168 0.16290 0.16555 0.16677 0.16972 0.17228 0.17497 0.17797 0.17971 0.18048 0.18346 0.18652 0.19006 0.19035 0.19378 0.19496 0.19726 0.20015 0.20102 0.20220 0.20550 0.20778 0.20869 0.21198 0.21291 0.21557 0.21684 0.21781 0.22335 0.22367 0.22667 0.23140 0.23489 0.23503 0.23674 0.23978 0.24405 0.24441 0.24676 0.25066 0.25145 0.25376 0.25864 0.26255 0.26392 0.26661 0.26878 0.27129 0.27458 0.27734 0.27780 0.27914 0.28250 0.28819 0.29011 0.29252 0.29537 0.29879 0.30134 0.30333 0.30986 0.31084 0.31285 0.31382 0.31733 0.32232 0.32455 0.32676 0.32989 0.33545 0.34036 0.34300 0.34810 0.35029 0.35341 0.35713 0.36100 0.36317 0.36473 0.36847 0.37253 0.37848 0.38067 0.38271 0.38541 0.39043 0.39357 0.39651 0.39975 0.40158 0.40394 0.40832 0.41175 0.41450 0.41820 0.42208 0.42712 0.43214 0.43530 0.43624 0.44159 0.44534 0.44986 0.45647 0.46205 0.46709 0.47049 0.47177 0.47997 0.48262 0.48552 0.48910 0.49380 0.50239 0.50509 0.50689 0.51400 0.51946 0.52128 0.52570 0.53195 0.53834 0.54005 0.54373 0.54686 0.54964 0.55188 0.55478 0.55843 0.56257 0.57010 0.57075 0.57260 0.57664 0.57967 0.58546 0.58732 0.58851 0.59193 0.59759 0.59968 0.60378 0.60878 0.61261 0.61509 0.61621 0.61922 0.62271 0.62533 0.62724 0.63254 0.63650 0.63922 0.64232 0.64925 0.65049 0.65474 0.65682 0.65806 0.66395 0.66658 0.66773 0.66834 0.67427 0.68177 0.68412 0.68830 0.69707 0.69885 0.69945 0.70159 0.70289 0.70725 0.71314 0.71625 0.71700 0.72018 0.72306 0.72356 0.72776 0.72887 0.73292 0.73829 0.73985 0.74362 0.74907 0.75323 0.76152 0.76677 0.76966 0.77446 0.77517 0.77970 0.78825 0.79130 0.79548 0.79711 0.80810 0.81250 0.81534 0.81787 0.82265 0.82483 0.82995 0.83620 0.84700 0.84998 0.85493 0.86138 0.86373 0.87131 0.87955 0.88539 0.89444 0.90564 0.90978 0.91378 0.92041 0.92841 0.93031 0.93875 0.94252 0.94517 0.95030 0.96224 0.96911 0.97022 0.98109 0.98591 0.99599 1.00111 1.00396 1.00484 1.01432 1.01585 1.02020 1.02940 1.03520 1.03980 1.04552 1.05354 1.06083 1.06610 1.06760 1.07611 1.07830 1.08544 1.08883 1.09110 1.09154 1.10198 1.11044 1.11606 1.12036 1.12570 1.12878 1.12930 1.13430 1.13955 1.14301 1.14751 1.15451 1.15556 1.16013 1.16138 1.16921 1.17055 1.17638 1.17861 1.18088 1.19019 1.19124 1.19199 1.19635 1.20418 1.20635 1.20720 1.21333 1.21565 1.22741 1.22758 1.22922 1.23616 1.23827 1.24544 1.24778 1.24993 1.25791 1.26137 1.27045 1.27075 1.27554 1.27861 1.28076 1.28740 1.29081 1.29592 1.30157 1.30473 1.30794 1.31176 1.31917 1.32479 1.32684 1.33170 1.33350 1.33787 1.34373 1.34624 1.35890 1.35913 1.36526 1.36748 1.37672 1.37723 1.38177 1.38767 1.39038 1.39581 1.39893 1.40253 1.41040 1.41333 1.41668 1.42124 1.42423 1.42537 1.43043 1.43545 1.43678 1.43815 1.44315 1.44892 1.45751 1.46054 1.46698 1.47430 1.47853 1.48319 1.48908 1.49334 1.49844 1.49875 1.50051 1.50567 1.50967 1.51509 1.51948 1.52448 1.53076 1.53140 1.53655 1.54051 1.54422 1.55220 1.55999 1.56248 1.56459 1.56744 1.57441 1.57767 1.58024 1.58696 1.59129 1.59606 1.59855 1.60012 1.61034 1.61500 1.61927 1.62754 1.63139 1.63759 1.64011 1.64431 1.65459 1.66086 1.66569 1.67046 1.67350 1.68175 1.69253 1.69786 1.70484 1.71319 1.71816 1.72644 1.73588 1.74166 1.74995 1.75254 1.75319 1.75701 1.76406 1.77455 1.78033 1.78731 1.78828 1.79390 1.80727 1.81515 1.82116 1.82162 1.83151 1.83594 1.85017 1.85651 1.86139 1.86823 1.87776 1.88167 1.89128 1.89373 1.90601 1.91953 1.93281 1.93515 1.94016 1.94389 1.94919 1.95652 1.96383 1.96755 1.97489 1.98657 1.99966 2.00445 2.00751 2.01649 2.02808 2.03020 2.03694 2.04584 2.04854 2.05489 2.06142 2.06668 2.07878 2.08877 2.09391 2.09468 2.11178 2.11538 2.12463 2.13046 2.13531 2.13993 2.14361 2.15346 2.15565 2.16183 2.17428 2.19369 2.20600 2.20726 2.22211 2.22876 2.23956 2.24594 2.25504 2.26575 2.26965 2.28653 2.29764 2.29825 2.30663 2.31769 2.32216 2.33660 2.34004 2.34310 2.34461 2.36255 2.36321 2.37235 2.38045 2.38362 2.40108 2.40550 2.41953 2.42802 2.43472 2.44175 2.45408 2.45922 2.48700 2.49692 2.49778 2.52847 2.53668 2.55235 2.56518 2.58820 2.59674 2.63321 2.65907 2.68078 2.72610 2.74771 2.76462 2.77881 2.78061 2.78651 2.79375 2.80584 2.81604 2.82643 2.82899 2.83307 2.84453 2.85210 2.86385 2.87607 2.87995 2.88868 2.89541 2.89933 2.90309 2.91488 2.91911 2.92507 2.93399 2.93689 2.94024 2.94678 2.95536 2.96075 2.96325 2.97172 2.97805 2.98578 2.99476 3.00379 3.00660 3.01815 3.02483 3.04065 3.04257 3.04382 3.05143 3.06362 3.06783 3.08572 3.09166 3.09356 3.09536 3.09978 3.10649 3.11490 3.11807 3.12651 3.13124 3.14535 3.14990 3.15457 3.16663 3.16810 3.17259 3.18218 3.18996 3.19349 3.20507 3.20651 3.21448 3.21622 3.22588 3.23235 3.23790 3.24062 3.24696 3.25485 3.25755 3.26144 3.26428 3.27438 3.27921 3.28259 3.28480 3.29591 3.30261 3.30829 3.31027 3.31645 3.32203 3.32758 3.33031 3.34507 3.35654 3.36237 3.36468 3.37218 3.37922 3.38304 3.39008 3.39138 3.39849 3.39884 3.40356 3.41021 3.41661 3.42087 3.43214 3.43409 3.43982 3.44634 3.45145 3.45387 3.46037 3.46558 3.47731 3.48702 3.49105 3.50357 3.51651 3.52463 3.53059 3.54477 3.54611 3.55435 3.55974 3.58988 3.59600 3.61177 3.62083 3.62453 3.65737 3.66671 3.68760 3.69089 3.69519 3.70851 3.72035 3.72950 3.73472 3.74506 3.74962 3.75911 3.76876 3.78104 3.78408 3.79037 3.79411 3.79970 3.81380 3.82539 3.83129 3.84573 3.85048 3.85396 3.87202 3.88297 3.89586 3.90058 3.90988 3.92188 3.93023 3.93679 3.94214 3.94971 3.96069 3.96364 3.97255 3.98274 3.98686 3.99097 4.01008 4.01388 4.01716 4.02651 4.04167 4.05131 4.05430 4.07365 4.07575 4.08548 4.10431 4.12556 4.13018 4.14291 4.15355 4.16672 4.17210 4.19823 4.20818 4.21568 4.23166 4.23581 4.24359 4.25027 4.26091 4.26992 4.29187 4.31795 4.32087 4.32568 4.32818 4.32980 4.33376 4.34439 4.34740 4.35445 4.36781 4.37416 4.37605 4.39327 4.39858 4.41438 4.42555 4.42588 4.42993 4.43304 4.44097 4.45083 4.45129 4.46198 4.46980 4.47291 4.47928 4.48960 4.49647 4.50332 4.50728 4.51331 4.51702 4.51862 4.52276 4.53263 4.53613 4.54823 4.54985 4.55397 4.56082 4.56940 4.57198 4.57839 4.58328 4.59725 4.60050 4.60488 4.61530 4.61702 4.62997 4.63646 4.63790 4.64738 4.64978 4.65902 4.66606 4.67222 4.67654 4.68727 4.69077 4.69669 4.70146 4.71268 4.71302 4.72303 4.72727 4.74864 4.75032 4.75637 4.76165 4.77081 4.77994 4.78267 4.80565 4.81900 4.82856 4.83866 4.84783 4.85182 4.85528 4.87245 4.87660 4.88800 4.89458 4.90233 4.91264 4.91937 4.92750 4.93503 4.94372 4.98719 5.01355 5.03122 5.05291 5.06099 5.07318 5.10362 5.13609 5.15302 5.18066 5.20788 5.23751 5.24234 5.31319 5.32491 5.38318 5.42084 5.43490 5.48060 5.49102 5.52090 5.52899 5.54207 5.54914 5.57888 5.58574 5.59455 5.59950 5.60665 5.61374 5.62356 5.63315 5.66336 5.69131 5.69661 5.70404 5.75264 5.78812 5.79090 5.80337 5.81389 5.82341 5.83479 5.83626 5.84203 5.85622 5.86248 5.86384 5.88901 5.89675 5.91113 5.91856 5.92296 5.93342 5.93545 5.96000 5.98399 6.00820 6.03141 6.04271 6.20277 6.49399 6.61220 7.17524 7.18864 7.19479 7.22806 7.23256 7.23589 7.25824 7.26971 7.27721 7.28195 7.28411 7.29085 7.30848 7.33535 7.35197 7.36835 7.37028 7.38536 7.39325 7.40132 7.40790 7.42931 7.44741 7.47106 7.50053 7.51612 7.52579 7.53305 7.55154 7.56674 7.58312 7.60255 7.61986 7.63387 7.66221 7.67223 7.70870 7.71810 7.74035 7.76248 7.77089 7.79324 7.80052 7.80651 7.82170 7.84228 7.86182 7.86997 7.89967 7.90401 7.92581 7.96509 7.97941 7.98797 8.01737 8.03899 8.06234 8.08175 8.11344 8.12140 8.13032 8.16339 8.19084 8.20318 8.21127 8.22590 8.24267 8.26017 8.27060 8.30845 8.31658 8.36421 8.38073 8.39323 8.40571 8.42827 8.44947 8.50791 8.52947 8.55305 8.57828 8.59719 8.63754 8.65944 8.67920 8.71900 8.77648 8.78581 8.80602 8.87721 10.67962 10.70459 10.86461 11.37397 11.42955 14.51235 14.52014 14.62618 15.00775 15.17957 24.25692 24.27105 24.31873 24.35185 24.36346 24.40910 24.42861 24.45695 24.46137 24.47890 24.49273 24.50032 24.50326 24.52270 24.52604 24.55230 24.58271 24.59745 36.10787 50.30704</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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.709662 -0.393325 -0.115968 -0.866578 -0.076452 -0.306092 -0.108462 0.326991 0.393052 -0.076524 -0.214235 -0.352246 -0.309558 -0.242875 -0.297559 -0.281430 -0.221403 -0.345158 -0.532915 -0.507111 0.117960 0.159996 0.360678 0.161135 0.116534 0.154002 0.172220 0.152047 0.143006 0.139397 0.133097 0.154452 0.143739 0.120290 0.164118 0.120594 0.147118 0.138323 0.127418 0.157072 0.121440 0.180835 0.125107 0.122083 0.187761 0.126573 0.152247 0.133811 0.133554 0.155436 0.137087 0.144539 0.154663 0.142823 0.136358</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">1.3449 0.2161 -0.2982</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3944</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.0546 -130.7982 -128.2918</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8408 2.6746 -1.6788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3397 1.9166 4.4231 0.8408 2.6746 -1.6788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.8323 -0.5998 -0.2579 -9.7997 -4.6865 -15.9419 -15.6978 -1.7824 1.8748 4.3176</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8247.4607 -2070.3057 -1128.7584 38.2485 77.2549 2.3336 -1.0609 0.0764 -3.2621 -1654.7943 -1497.9767 -532.5504 -8.0553 -9.2948 5.9540</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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