Gaussian 16 GINC-PAUL19 MR11XIBY Title AS64L-G16RevC.01 19-Mar-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 23 23 168 169 922 (5D, 7F) def2TZVPP 63 63 C1[X(CB11I11)] C1[X(CB11I11)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 1526.8808699999997 -1 2 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC5I/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;/rC:-1.3367,.7409,.5284;.0003,.0001,1.4534;.6461,-1.385,.5283;-.6411,1.3741,-.9872;1.1087,1.0342,-.9872;1.517,.1864,.5282;-1.1176,-1.0424,.5284;-1.505,-.1849,-.9871;-.2893,-1.4884,-.9872;1.3261,-.735,-.9872;.2916,1.5003,.5282;-3.0448,1.6877,1.4449;1.4719,-3.1552,1.4444;-1.4195,3.0421,-2.1134;2.4545,2.2898,-2.1138;3.4556,.4247,1.4437;-2.5459,-2.3746,1.4449;-3.3323,-.4093,-2.113;-.6409,-3.2955,-2.1134;2.936,-1.6274,-2.114;.6643,3.4174,1.4442;-.0003,0,-1.6828;.0009,.0003,3.6154; /software/all/Gaussian/g16.C02/bin/g16 /home/sc.uni-leipzig.de/hk42dyvu/Software/linux64load_C01_GeForce/l1.exe "/work/mr11xiby-G16-12841615/Gau-716618.inp" -scrdir="/work/mr11xiby-G16-12841615/" Mem=382GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/CB11I11_rad_M06.chk # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Berny optimization. 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 1.7866 1.7838 1.7967 1.7838 1.7967 2.1573 1.7865 1.7864 1.7866 1.7864 2.162 1.7966 1.7967 1.7839 1.7838 2.1575 1.7825 1.7823 1.7839 2.1579 1.6681 1.7837 1.7825 1.7837 2.158 1.6683 1.7838 1.7966 2.1571 1.7839 1.7838 2.1575 1.7824 2.158 1.6681 1.7825 2.1582 1.6681 2.1582 1.6683 2.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 5 5 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 8 9 10 107.1714 107.1728 123.6804 107.7441 120.9267 107.9984 122.152 107.7449 120.9301 122.1476 108.9023 108.9036 121.1933 108.9058 121.1826 108.903 121.1752 108.9009 121.1956 121.181 107.1706 107.1699 123.688 107.9985 107.7435 122.1517 107.7444 122.154 120.9249 120.9208 108.37 125.2486 102.2223 108.0008 120.0999 108.375 120.0853 125.2575 102.221 123.8966 108.3774 107.999 120.083 125.2613 102.2234 108.3752 120.095 125.2534 102.2214 123.8896 107.1742 107.175 123.6934 107.7485 108.0023 122.1524 120.914 107.7479 120.9136 122.1534 107.9996 107.7443 122.1504 107.171 107.1718 123.6832 107.7468 122.149 120.9272 120.9258 108.3751 125.2454 102.2233 108.3758 108.0027 120.0905 125.2488 102.2218 120.0956 123.9028 108.3758 125.2553 102.2221 108.3706 125.2476 102.2224 108.0009 120.0864 120.0994 123.8978 108.3741 125.2574 102.2217 107.9966 120.0918 108.3762 125.2617 102.2214 120.0869 123.8878 107.7468 108.0012 122.1547 107.1739 107.1718 123.6862 107.7464 120.9243 120.9188 122.1478 119.6369 119.6334 119.6343 119.6327 119.636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 11 11 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 11 11 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 7 7 18 18 7 7 7 8 8 8 19 19 19 3 3 7 7 19 19 3 3 6 6 20 20 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 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 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 9 10 9 10 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 8 9 8 9 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 5 10 5 10 5 6 20 5 6 20 5 6 20 4 5 4 5 4 5 4 8 4 8 4 8 -63.6382 0.5791 148.4642 -0.5846 63.6327 -148.4822 147.8933 -147.8893 -0.0043 -0.3583 -152.2126 59.377 -63.3777 144.768 -3.6424 149.1568 -2.6975 -151.1079 63.1329 -0.0002 -146.9775 0.0013 -63.1318 149.8909 -149.8858 146.981 0.0037 0.3598 152.2082 -59.3727 63.3734 -144.7783 3.6409 -149.1632 2.6852 151.1043 63.1287 0.0 -149.8972 -0.0003 -63.1289 146.9739 -146.9826 149.8888 -0.0084 0.583 63.6407 -147.8929 -63.6324 -0.5747 147.8917 148.4847 -148.4576 0.0088 -0.5756 -63.6371 147.8933 63.6371 0.5757 -147.894 -148.4676 148.471 0.0014 -63.6349 -0.5804 147.8918 0.5819 63.6364 -147.8915 148.4775 -148.468 0.0042 63.6343 0.5743 -147.8882 -0.581 -63.641 147.8966 -148.4822 148.4578 -0.0046 -63.1267 0.0022 149.9093 -0.003 63.1259 -146.967 146.9732 -149.8979 0.0091 -0.0022 63.1258 -149.8922 -63.1296 -0.0016 146.9804 149.8971 -146.9749 0.0071 -0.3555 -152.2036 59.3737 -63.3686 144.7833 -3.6394 149.1703 -2.6778 -151.1005 0.3524 152.2138 -59.3807 63.3736 -144.7651 3.6404 -149.1657 2.6957 151.1012 0.0058 63.5422 -153.5638 -63.5333 0.0031 142.8971 153.565 -142.8986 -0.0046 63.5325 -0.0046 -142.9146 0.0015 -63.5355 153.5544 -153.5595 142.9035 -0.0065 0.355 63.3708 -149.1719 152.2034 -144.7808 2.6764 -59.3746 3.6412 151.0984 6.9127 -68.9415 68.9436 -6.9107 -142.0643 142.0815 0.3491 63.3703 -149.1761 152.2045 -144.7742 2.6794 -59.3775 3.6437 151.0973 -63.5412 -0.0004 142.8876 -0.0007 63.5401 -153.5719 153.57 -142.8892 -0.0012 -63.3744 -0.3514 149.163 144.7623 -152.2147 -2.7003 -3.6399 59.3831 -151.1025 68.9417 -6.9114 6.9083 -68.9448 -142.0657 142.0812 -0.3479 -152.211 59.3772 -63.3678 144.7691 -3.6427 149.178 -2.6851 -151.0969 -0.0014 -63.128 149.8983 63.1279 0.0012 -146.9724 -149.908 146.9653 -0.0083 -0.3574 -152.202 59.376 -63.3719 144.7836 -3.6385 149.1633 -2.6813 -151.1033 63.379 -144.7685 3.6427 0.3603 152.2128 -59.3759 -149.1597 2.6928 151.104 -0.0027 -63.5342 153.557 63.5358 0.0043 -142.9046 -153.5564 142.912 0.0032 -6.9084 68.9384 -68.9407 6.9062 142.0733 -142.0799 -63.5419 -0.0078 153.5679 -0.0024 63.5318 -142.8925 142.9008 -153.5651 0.0106 -68.9444 6.9094 -6.9129 68.9409 142.0641 -142.0821 68.9445 -6.9073 6.9116 -68.9403 -142.0759 142.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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4.05354 3.15807 3.37626 4.05345 3.15825 4.05317 3.15802 4.05636 1.87384 1.87387 2.15807 1.88317 2.10733 1.88508 2.13180 1.88306 2.10706 2.13229 1.89866 1.89870 2.11627 1.89878 2.11627 1.89882 2.11627 1.89863 2.11623 2.11629 1.87375 1.87384 2.15781 1.88490 1.88312 2.13220 1.88315 2.13188 2.10735 2.10748 1.88920 2.18842 1.78051 1.88504 2.09660 1.88923 2.09547 2.18912 1.78049 2.16369 1.88923 1.88484 2.09506 2.18995 1.78047 1.88917 2.09649 2.18907 1.78047 2.16275 1.87377 1.87368 2.15787 1.88309 1.88482 2.13247 2.10717 1.88309 2.10766 2.13172 1.88502 1.88312 2.13164 1.87379 1.87383 2.15824 1.88303 2.13262 2.10684 2.10734 1.88917 2.18936 1.78059 1.88927 1.88513 2.09557 2.18950 1.78054 2.09581 2.16280 1.88930 2.18973 1.78045 1.88924 2.18911 1.78057 1.88493 2.09528 2.09621 2.16283 1.88916 2.18927 1.78052 1.88484 2.09605 1.88918 2.18955 1.78041 2.09564 2.16288 1.88316 1.88495 2.13154 1.87382 1.87380 2.15769 1.88310 2.10727 2.10777 2.13241 2.08956 2.08991 2.08967 2.08989 2.08974 -1.11186 0.00725 2.58932 -0.00738 1.11173 -2.58938 2.58173 -2.58235 -0.00027 -0.00449 -2.65613 1.03662 -1.10600 2.52555 -0.06489 2.60436 -0.04728 -2.63772 1.10311 -0.00003 -2.56287 -0.00004 -1.10317 2.61717 -2.61692 2.56313 0.00029 0.00470 2.65635 -1.03655 1.10624 -2.52529 0.06499 -2.60378 0.04787 2.63816 1.10311 0.00001 -2.61647 -0.00016 -1.10327 2.56344 -2.56337 2.61671 0.00024 0.00720 1.11188 -2.58183 -1.11175 -0.00707 2.58240 2.58920 -2.58930 0.00017 -0.00720 -1.11190 2.58162 1.11172 0.00702 -2.58264 -2.58928 2.58921 -0.00046 -1.11163 -0.00710 2.58277 0.00742 1.11195 -2.58136 2.58935 -2.58930 0.00057 1.11165 0.00703 -2.58275 -0.00741 -1.11202 2.58138 -2.58931 2.58926 -0.00053 -1.10309 -0.00005 2.61634 -0.00004 1.10300 -2.56379 2.56369 -2.61645 -0.00006 0.00006 1.10315 -2.61679 -1.10308 0.00001 2.56326 2.61657 -2.56352 -0.00028 -0.00424 -2.65564 1.03688 -1.10568 2.52611 -0.06456 2.60397 -0.04743 -2.63810 0.00437 2.65637 -1.03664 1.10581 -2.52538 0.06479 -2.60421 0.04779 2.63796 0.00007 1.10711 -2.68250 -1.10702 0.00002 2.49359 2.68209 -2.49405 -0.00048 1.10714 0.00005 -2.49341 0.00002 -1.10706 2.68266 -2.68148 2.49462 0.00115 0.00453 1.10598 -2.60342 2.65499 -2.52674 0.04704 -1.03669 0.06477 2.63855 0.12324 -1.20299 1.20341 -0.12283 -2.47759 2.47935 0.00437 1.10573 -2.60372 2.65554 -2.52628 0.04745 -1.03674 0.06462 2.63836 -1.10708 -0.00008 2.49330 -0.00006 1.10693 -2.68287 2.68316 -2.49303 0.00035 -1.10574 -0.00427 2.60445 2.52479 -2.65693 -0.04820 -0.06474 1.03673 -2.63773 1.20339 -0.12269 0.12312 -1.20296 -2.47748 2.47963 -0.00423 -2.65586 1.03690 -1.10564 2.52591 -0.06451 2.60450 -0.04713 -2.63755 0.00003 -1.10314 2.61618 1.10300 -0.00016 -2.56403 -2.61664 2.56338 -0.00048 -0.00456 -2.65613 1.03664 -1.10602 2.52560 -0.06481 2.60374 -0.04783 -2.63823 1.10599 -2.52498 0.06493 0.00443 2.65666 -1.03662 -2.60475 0.04747 2.63738 -0.00028 -1.10734 2.68235 1.10695 -0.00010 -2.49360 -2.68288 2.49325 -0.00024 -0.12323 1.20317 -1.20334 0.12307 2.47822 -2.47856 -1.10707 -0.00013 2.68256 0.00011 1.10705 -2.49344 2.49320 -2.68304 -0.00036 -1.20353 0.12267 -0.12327 1.20293 2.47769 -2.47930 1.20301 -0.12306 0.12272 -1.20334 -2.47891 2.47821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000023 0.001164 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.968947e-07 Optimization completed. -- Stationary point found. 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 1.7856 1.7839 1.7945 1.7837 1.7945 2.1469 1.7855 1.7857 1.7855 1.7856 2.1515 1.7949 1.7947 1.7839 1.7839 2.1466 1.7864 1.7862 1.7838 2.1455 1.6712 1.7839 1.7867 1.784 2.1452 1.6712 1.784 1.7947 2.1467 1.7839 1.7838 2.1467 1.7864 2.1453 1.6712 1.7866 2.1451 1.6713 2.1449 1.6712 2.1468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 5 5 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 8 9 10 107.3471 107.3496 123.6571 107.8917 120.7436 108.0089 122.1532 107.8859 120.7417 122.1582 108.8034 108.803 121.2477 108.811 121.2408 108.8134 121.2377 108.7989 121.2459 121.2423 107.3423 107.3477 123.6241 107.9966 107.8874 122.1611 107.8892 122.1426 120.7661 120.7732 108.2514 125.3769 102.0301 108.0055 120.1179 108.2503 120.0782 125.4013 102.0305 123.9741 108.2514 107.9951 120.0556 125.4438 102.0289 108.2465 120.1165 125.4096 102.0273 123.9269 107.3453 107.3367 123.642 107.886 107.9903 122.1846 120.7419 107.8883 120.7748 122.1332 108.0017 107.8889 122.1409 107.3428 107.3454 123.6713 107.8843 122.1858 120.7232 120.7441 108.2495 125.42 102.0372 108.2574 108.0103 120.0687 125.4309 102.0322 120.0887 123.9229 108.2534 125.4463 102.026 108.253 125.4206 102.0345 107.9967 120.0625 120.0975 123.9152 108.2489 125.4179 102.0308 107.9924 120.0875 108.2499 125.4122 102.0236 120.0974 123.9411 107.891 108.0025 122.1192 107.3487 107.3443 123.6187 107.8871 120.7571 120.791 122.175 119.7079 119.7269 119.7117 119.729 119.7186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 11 11 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 11 11 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 7 7 18 18 7 7 7 8 8 8 19 19 19 3 3 7 7 19 19 3 3 6 6 20 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 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 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 9 10 9 10 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 8 9 8 9 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 5 10 5 10 5 6 20 5 6 20 5 6 20 4 5 4 5 4 5 4 8 4 8 4 -63.7075 0.4309 148.3582 -0.4357 63.7027 -148.37 147.9286 -147.933 -0.0057 -0.2644 -152.1697 59.3928 -63.3691 144.7257 -3.7118 149.2057 -2.6996 -151.137 63.2007 0.0001 -146.8456 -0.0003 -63.2009 149.9534 -149.9308 146.8686 0.0229 0.2776 152.197 -59.3877 63.3839 -144.6967 3.7186 -149.1936 2.7258 151.1411 63.1988 0.0009 -149.8942 -0.0096 -63.2076 146.8974 -146.8725 149.9295 0.0345 0.4252 63.708 -147.9213 -63.699 -0.4161 147.9545 148.3621 -148.3551 0.0156 -0.4306 -63.7144 147.9013 63.6933 0.4096 -147.9748 -148.3618 148.3545 -0.0298 -63.6915 -0.4153 147.9704 0.4399 63.7161 -147.8981 148.3666 -148.3572 0.0286 63.692 0.4147 -147.9776 -0.4415 -63.7189 147.8888 -148.3696 148.3531 -0.0392 -63.1961 0.0008 149.8994 -0.0027 63.1943 -146.9071 146.9149 -149.8882 0.0104 -0.0003 63.1951 -149.9377 -63.1989 -0.0035 146.8636 149.8955 -146.9091 -0.0419 -0.2501 -152.1692 59.4087 -63.3496 144.7312 -3.6908 149.1826 -2.7366 -151.1586 0.2565 152.1676 -59.3952 63.3572 -144.7317 3.7055 -149.1968 2.7143 151.1515 0.0005 63.4335 -153.6763 -63.4337 -0.0007 142.8896 153.6469 -142.9201 -0.0298 63.4377 0.0026 -142.8774 -0.0025 -63.4377 153.6823 -153.6255 142.9393 0.0593 0.2722 63.3736 -149.146 152.1306 -144.7679 2.7124 -59.3932 3.7083 151.1887 7.046 -68.9227 68.9441 -7.0245 -141.9808 142.0506 0.2637 63.3558 -149.1705 152.1569 -144.7509 2.7227 -59.3969 3.6953 151.1689 -63.4316 -0.0015 142.8934 -0.0023 63.4278 -153.6774 153.7049 -142.8651 0.0298 -63.3558 -0.2527 149.2129 144.6863 -152.2106 -2.745 -3.7037 59.3994 -151.135 68.946 -7.0139 7.0424 -68.9175 -141.9711 142.069 -0.2452 -152.1705 59.4133 -63.3435 144.7312 -3.685 149.2276 -2.6977 -151.1139 -0.001 -63.2051 149.8737 63.1891 -0.015 -146.9362 -149.9184 146.8775 -0.0436 -0.2681 -152.1791 59.3972 -63.3653 144.7238 -3.7 149.19 -2.7209 -151.1447 63.3661 -144.6848 3.7115 0.2603 152.2094 -59.3943 -149.2361 2.7129 151.1092 -0.0172 -63.4492 153.6825 63.4285 -0.0035 -142.8719 -153.7003 142.8677 -0.0006 -7.049 68.9282 -68.9477 7.0295 141.9952 -142.0276 -63.4355 -0.0094 153.674 0.0031 63.4292 -142.8875 142.8562 -153.7177 -0.0344 -68.9522 7.0122 -7.0463 68.9181 141.9828 -142.0529 68.9232 -7.0315 7.0149 -68.9397 -142.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526.8808699999997 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC5I/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;/rC:-1.3367,.7409,.5284;.0003,.0001,1.4534;.6461,-1.385,.5283;-.6411,1.3741,-.9872;1.1087,1.0342,-.9872;1.517,.1864,.5282;-1.1176,-1.0424,.5284;-1.505,-.1849,-.9871;-.2893,-1.4884,-.9872;1.3261,-.735,-.9872;.2916,1.5003,.5282;-3.0448,1.6877,1.4449;1.4719,-3.1552,1.4444;-1.4195,3.0421,-2.1133;2.4545,2.2898,-2.1138;3.4556,.4247,1.4437;-2.5459,-2.3746,1.4449;-3.3324,-.4093,-2.113;-.6409,-3.2955,-2.1134;2.9361,-1.6274,-2.114;.6643,3.4174,1.4442;-.0003,0,-1.6828;.0009,.0003,3.6154; 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -3586.0936845 0.755831 0. 0.750021 4.979E-9 8.065E-5 -1.1036976,-1.1045784,2.208276,0.0003886,0.0007733,0.0029105 C01 [X(C1B11I11)] 0.0007651 -0.0004295 -0.5457285 0.000063316 0.000022044 -0.000068932 -0.000015358 0.000024311 0.000272129 -0.000044891 0.000118936 0.000003385 0.000076010 0.000018169 -0.000040331 0.000014177 -0.000071039 0.000078116 -0.000183576 -0.000017958 -0.000061175 0.000086608 0.000042539 -0.000111988 0.000041279 -0.000018249 -0.000107160 0.000117916 0.000123694 -0.000076555 -0.000028842 0.000146996 0.000111962 -0.000002340 -0.000079316 0.000024726 0.000036906 -0.000072652 -0.000008492 -0.000004201 0.000027264 -0.000085940 0.000017237 -0.000112724 0.000011935 -0.000078555 -0.000034590 -0.000013666 -0.000065566 -0.000041212 -0.000034001 0.000019738 0.000030342 0.000024209 0.000066496 -0.000009436 -0.000001704 -0.000016500 0.000011904 0.000009820 -0.000057850 -0.000042705 -0.000066794 0.000018480 -0.000082668 -0.000106252 -0.000032960 0.000019436 0.000309032 -0.000027524 -0.000003084 -0.000062324 1526.8808699999997 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC5I/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;/rC:-1.3348,.7398,.5285;.0006,-.0001,1.4544;.6456,-1.3838,.5283;-.6422,1.3769,-.9871;1.1114,1.0363,-.9874;1.5157,.1861,.5279;-1.1161,-1.0412,.5286;-1.5081,-.1853,-.9867;-.29,-1.492,-.9867;1.3293,-.7371,-.9872;.2915,1.4985,.5281;-3.0351,1.6823,1.4394;1.4668,-3.1451,1.44;-1.4169,3.0355,-2.106;2.4482,2.2848,-2.1081;3.445,.4243,1.4387;-2.5384,-2.3664,1.4392;-3.3242,-.4079,-2.1068;-.6401,-3.2875,-2.1071;2.9292,-1.6241,-2.1071;.6611,3.4066,1.4398;.0001,-.0003,-1.6825;.0013,.0001,3.6059; Gaussian 16 GINC-PAUL19 MR11XIBY Title AS64L-G16RevC.01 63 C1[X(CB11I11)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526.8808699999997 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC5I/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;/rC:-1.3348,.7398,.5285;.0006,-.0001,1.4544;.6456,-1.3838,.5283;-.6422,1.3769,-.9871;1.1114,1.0363,-.9874;1.5157,.1861,.5279;-1.1161,-1.0412,.5286;-1.5081,-.1853,-.9867;-.29,-1.492,-.9867;1.3293,-.7371,-.9872;.2915,1.4985,.5281;-3.0351,1.6823,1.4394;1.4668,-3.1451,1.44;-1.4169,3.0354,-2.106;2.4482,2.2848,-2.1081;3.445,.4243,1.4387;-2.5385,-2.3664,1.4392;-3.3242,-.4079,-2.1068;-.6401,-3.2875,-2.1071;2.9292,-1.6241,-2.1071;.6611,3.4066,1.4398;.0001,-.0003,-1.6825;.0013,.0001,3.6059; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 Berny optimization. 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 1.7856 1.7839 1.7945 1.7837 1.7945 2.1469 1.7855 1.7857 1.7855 1.7856 2.1515 1.7949 1.7947 1.7839 1.7839 2.1466 1.7864 1.7862 1.7838 2.1455 1.6712 1.7839 1.7867 1.784 2.1452 1.6712 1.784 1.7947 2.1467 1.7839 1.7838 2.1467 1.7864 2.1453 1.6712 1.7866 2.1451 1.6713 2.1449 1.6712 2.1468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 5 5 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 8 9 10 107.3471 107.3496 123.6571 107.8917 120.7436 108.0089 122.1532 107.8859 120.7417 122.1582 108.8034 108.803 121.2477 108.811 121.2408 108.8134 121.2377 108.7989 121.2459 121.2423 107.3423 107.3477 123.6241 107.9966 107.8874 122.1611 107.8892 122.1426 120.7661 120.7732 108.2514 125.3769 102.0301 108.0055 120.1179 108.2503 120.0782 125.4013 102.0305 123.9741 108.2514 107.9951 120.0556 125.4438 102.0289 108.2465 120.1165 125.4096 102.0273 123.9269 107.3453 107.3367 123.642 107.886 107.9903 122.1846 120.7419 107.8883 120.7748 122.1332 108.0017 107.8889 122.1409 107.3428 107.3454 123.6713 107.8843 122.1858 120.7232 120.7441 108.2495 125.42 102.0372 108.2574 108.0103 120.0687 125.4309 102.0322 120.0887 123.9229 108.2534 125.4463 102.026 108.253 125.4206 102.0345 107.9967 120.0625 120.0975 123.9152 108.2489 125.4179 102.0308 107.9924 120.0875 108.2499 125.4122 102.0236 120.0974 123.9411 107.891 108.0025 122.1192 107.3487 107.3443 123.6187 107.8871 120.7571 120.791 122.175 119.7079 119.7269 119.7117 119.729 119.7186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 11 11 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 11 11 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 7 7 18 18 7 7 7 8 8 8 19 19 19 3 3 7 7 19 19 3 3 6 6 20 20 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 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 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 9 10 9 10 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 8 9 8 9 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 5 10 5 10 5 6 20 5 6 20 5 6 20 4 5 4 5 4 5 4 8 4 8 4 8 -63.7075 0.4309 148.3582 -0.4357 63.7027 -148.37 147.9286 -147.933 -0.0057 -0.2644 -152.1697 59.3928 -63.3691 144.7257 -3.7118 149.2057 -2.6996 -151.137 63.2007 0.0001 -146.8456 -0.0003 -63.2009 149.9534 -149.9308 146.8686 0.0229 0.2776 152.197 -59.3877 63.3839 -144.6967 3.7186 -149.1936 2.7258 151.1411 63.1988 0.0009 -149.8942 -0.0096 -63.2076 146.8974 -146.8725 149.9295 0.0345 0.4252 63.708 -147.9213 -63.699 -0.4161 147.9545 148.3621 -148.3551 0.0156 -0.4306 -63.7144 147.9013 63.6933 0.4096 -147.9748 -148.3618 148.3545 -0.0298 -63.6915 -0.4153 147.9704 0.4399 63.7161 -147.8981 148.3666 -148.3572 0.0286 63.692 0.4147 -147.9776 -0.4415 -63.7189 147.8888 -148.3696 148.3531 -0.0392 -63.1961 0.0008 149.8994 -0.0027 63.1943 -146.9071 146.9149 -149.8882 0.0104 -0.0003 63.1951 -149.9377 -63.1989 -0.0035 146.8636 149.8955 -146.9091 -0.0419 -0.2501 -152.1692 59.4087 -63.3496 144.7312 -3.6908 149.1826 -2.7366 -151.1586 0.2565 152.1676 -59.3952 63.3572 -144.7317 3.7055 -149.1968 2.7143 151.1515 0.0005 63.4335 -153.6763 -63.4337 -0.0007 142.8896 153.6469 -142.9201 -0.0298 63.4377 0.0026 -142.8774 -0.0025 -63.4377 153.6823 -153.6255 142.9393 0.0593 0.2722 63.3736 -149.146 152.1306 -144.7679 2.7124 -59.3932 3.7083 151.1887 7.046 -68.9227 68.9441 -7.0245 -141.9808 142.0506 0.2637 63.3558 -149.1705 152.1569 -144.7509 2.7227 -59.3969 3.6953 151.1689 -63.4316 -0.0015 142.8934 -0.0023 63.4278 -153.6774 153.7049 -142.8651 0.0298 -63.3558 -0.2527 149.2129 144.6863 -152.2106 -2.745 -3.7037 59.3994 -151.135 68.946 -7.0139 7.0424 -68.9175 -141.9711 142.069 -0.2452 -152.1705 59.4133 -63.3435 144.7312 -3.685 149.2276 -2.6977 -151.1139 -0.001 -63.2051 149.8737 63.1891 -0.015 -146.9362 -149.9184 146.8775 -0.0436 -0.2681 -152.1791 59.3972 -63.3653 144.7238 -3.7 149.19 -2.7209 -151.1447 63.3661 -144.6848 3.7115 0.2603 152.2094 -59.3943 -149.2361 2.7129 151.1092 -0.0172 -63.4492 153.6825 63.4285 -0.0035 -142.8719 -153.7003 142.8677 -0.0006 -7.049 68.9282 -68.9477 7.0295 141.9952 -142.0276 -63.4355 -0.0094 153.674 0.0031 63.4292 -142.8875 142.8562 -153.7177 -0.0344 -68.9522 7.0122 -7.0463 68.9181 141.9828 -142.0529 68.9232 -7.0315 7.0149 -68.9397 -142.0195 142.0259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01102 0.01105 0.01302 0.01344 0.01347 0.01436 0.01437 0.01479 0.01483 0.01579 0.01624 0.01627 0.01720 0.01730 0.01986 0.02022 0.02025 0.02121 0.02134 0.02240 0.02319 0.02324 0.02358 0.02362 0.02441 0.02446 0.02665 0.02855 0.02865 0.02950 0.02970 0.03085 0.03479 0.03480 0.03562 0.03768 0.03776 0.03809 0.03811 0.06145 0.06149 0.06903 0.07068 0.07072 0.07232 0.07243 0.08779 0.08784 0.09011 0.09359 0.09369 0.09498 0.15276 0.15299 0.15309 0.15352 0.15411 0.15464 0.15525 0.15530 0.15556 0.15580 0.15798 Angle between quadratic step and forces= 42.83 degrees. 1 2 0.00053461 0.00000039 0.00000045 0.00000025 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 3.37426 3.37114 3.39104 3.37079 3.39115 4.05698 3.37414 3.37439 3.37420 3.37436 4.06574 3.39186 3.39150 3.37111 3.37111 4.05649 3.37584 3.37540 3.37097 4.05432 3.15817 3.37115 3.37639 3.37123 4.05378 3.15805 3.37134 3.39158 4.05665 3.37115 3.37092 4.05662 3.37577 4.05399 3.15819 3.37614 4.05369 3.15832 4.05333 3.15809 4.05690 1.87356 1.87360 2.15822 1.88306 2.10737 1.88511 2.13198 1.88296 2.10734 2.13206 1.89898 1.89897 2.11617 1.89911 2.11605 1.89915 2.11600 1.89890 2.11614 2.11608 1.87348 1.87357 2.15765 1.88490 1.88299 2.13211 1.88302 2.13179 2.10777 2.10789 1.88934 2.18824 1.78076 1.88505 2.09645 1.88932 2.09576 2.18867 1.78077 2.16376 1.88934 1.88487 2.09537 2.18941 1.78074 1.88926 2.09643 2.18881 1.78071 2.16293 1.87353 1.87338 2.15796 1.88297 1.88479 2.13252 2.10734 1.88301 2.10792 2.13163 1.88498 1.88302 2.13176 1.87348 1.87353 2.15847 1.88294 2.13254 2.10702 2.10738 1.88931 2.18899 1.78089 1.88945 1.88514 2.09559 2.18918 1.78080 2.09594 2.16286 1.88938 2.18945 1.78069 1.88937 2.18900 1.78084 1.88490 2.09549 2.09610 2.16273 1.88930 2.18896 1.78077 1.88482 2.09592 1.88932 2.18886 1.78065 2.09610 2.16318 1.88305 1.88500 2.13138 1.87359 1.87351 2.15755 1.88299 2.10761 2.10820 2.13236 2.08930 2.08963 2.08936 2.08967 2.08948 -1.11191 0.00752 2.58934 -0.00760 1.11182 -2.58955 2.58184 -2.58192 -0.00010 -0.00462 -2.65586 1.03660 -1.10600 2.52594 -0.06478 2.60413 -0.04712 -2.63784 1.10306 0.00000 -2.56294 -0.00001 -1.10306 2.61718 -2.61679 2.56334 0.00040 0.00485 2.65634 -1.03651 1.10626 -2.52543 0.06490 -2.60392 0.04757 2.63791 1.10303 0.00001 -2.61615 -0.00017 -1.10318 2.56384 -2.56341 2.61676 0.00060 0.00742 1.11191 -2.58171 -1.11176 -0.00726 2.58229 2.58941 -2.58928 0.00027 -0.00752 -1.11203 2.58136 1.11166 0.00715 -2.58265 -2.58940 2.58927 -0.00052 -1.11163 -0.00725 2.58257 0.00768 1.11206 -2.58131 2.58949 -2.58932 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1.78047 1.88498 2.09690 1.88933 2.09488 2.18966 1.78053 2.16336 1.88930 1.88494 2.09454 2.19068 1.78050 1.88930 2.09628 2.18952 1.78044 2.16200 1.87401 1.87400 2.15795 1.88309 1.88496 2.13212 2.10714 1.88308 2.10715 2.13212 1.88498 1.88301 2.13152 1.87402 1.87401 2.15737 1.88310 2.13237 2.10733 2.10792 1.88919 2.18941 1.78041 1.88918 1.88492 2.09586 2.18935 1.78041 2.09575 2.16302 1.88933 2.18953 1.78053 1.88920 2.18837 1.78047 1.88499 2.09499 2.09687 2.16347 1.88930 2.18960 1.78046 1.88495 2.09622 1.88931 2.19073 1.78050 2.09453 2.16192 1.88299 1.88493 2.13222 1.87396 1.87390 2.15826 1.88293 2.10696 2.10699 2.13229 2.09003 2.08991 2.09004 2.08991 2.09003 -1.11159 0.00706 2.58930 -0.00708 1.11157 -2.58937 2.58159 -2.58295 -0.00070 -0.00437 -2.65673 1.03677 -1.10594 2.52488 -0.06481 2.60445 -0.04791 -2.63760 1.10318 -0.00001 -2.56360 0.00001 -1.10317 2.61642 -2.61655 2.56345 -0.00014 0.00431 2.65595 -1.03673 1.10591 -2.52563 0.06487 -2.60346 0.04818 2.63868 1.10306 0.00007 -2.61728 -0.00008 -1.10307 2.56277 -2.56392 2.61627 -0.00108 0.00711 1.11161 -2.58228 -1.11150 -0.00701 2.58229 2.58946 -2.58924 0.00006 -0.00702 -1.11159 2.58229 1.11158 0.00702 -2.58229 -2.58931 2.58931 -0.00000 -1.11157 -0.00706 2.58286 0.00708 1.11159 -2.58167 2.58937 -2.58930 0.00062 1.11150 0.00700 -2.58232 -0.00711 -1.11162 2.58225 -2.58945 2.58922 -0.00010 -1.10303 0.00014 2.61702 0.00002 1.10318 -2.56313 2.56269 -2.61733 -0.00045 -0.00009 1.10306 -2.61619 -1.10309 0.00007 2.56400 2.61738 -2.56266 0.00128 -0.00439 -2.65475 1.03666 -1.10594 2.52689 -0.06489 2.60454 -0.04582 -2.63760 0.00431 2.65768 -1.03682 1.10589 -2.52391 0.06476 -2.60453 0.04885 2.63753 0.00006 1.10721 -2.68329 -1.10716 -0.00001 2.49267 2.68266 -2.49338 -0.00070 1.10711 0.00002 -2.49342 -0.00005 -1.10714 2.68261 -2.68182 2.49427 0.00084 0.00440 1.10594 -2.60443 2.65476 -2.52688 0.04593 -1.03665 0.06489 2.63770 0.12312 -1.20338 1.20329 -0.12322 -2.47710 2.47958 0.00427 1.10585 -2.60433 2.65585 -2.52575 0.04726 -1.03672 0.06486 2.63787 -1.10719 0.00000 2.49184 -0.00002 1.10718 -2.68417 2.68407 -2.49192 -0.00008 -1.10587 -0.00428 2.60450 2.52396 -2.65763 -0.04885 -0.06474 1.03685 -2.63756 1.20333 -0.12322 0.12309 -1.20346 -2.47721 2.47943 -0.00426 -2.65594 1.03673 -1.10584 2.52567 -0.06484 2.60433 -0.04735 -2.63786 -0.00013 -1.10319 2.61720 1.10303 -0.00003 -2.56283 -2.61701 2.56312 0.00032 -0.00431 -2.65605 1.03673 -1.10591 2.52553 -0.06487 2.60346 -0.04829 -2.63869 1.10596 -2.52502 0.06482 0.00437 2.65657 -1.03677 -2.60431 0.04789 2.63773 0.00005 -1.10711 2.68174 1.10714 -0.00002 -2.49436 -2.68256 2.49346 -0.00088 -0.12313 1.20327 -1.20326 0.12314 2.47846 -2.47832 -1.10722 -0.00007 2.68339 0.00001 1.10715 -2.49257 2.49352 -2.68252 0.00095 -1.20329 0.12323 -0.12313 1.20338 2.47720 -2.47947 1.20345 -0.12311 0.12321 -1.20335 -2.47940 2.47723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000023 0.003478 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.175036e-06 def2TZVPP (5D, 7F) 1081 A 922 A 922 1811 1081 169 168 6228.5775850970 23 23 23 1.00e+00 60 F 0.000000 1.785582 0.000000 2.903726 1.785519 0.000000 1.783929 2.875793 3.402352 0.000000 2.893069 2.875821 2.893249 1.786418 0.000000 2.903825 1.785651 1.794897 2.893073 1.783935 0.000000 1.794461 1.785547 1.794704 2.892995 3.402424 2.903986 0.000000 1.783745 2.875691 2.893062 1.786187 2.890399 3.402311 1.783935 0.000000 2.892854 2.875643 1.783914 2.890456 2.890711 2.893258 1.783816 1.786379 0.000000 3.402346 2.875743 1.783916 2.890632 1.786710 1.784036 2.893136 2.890523 1.786578 0.000000 1.794520 1.785634 2.903907 1.783840 1.783976 1.794749 2.903711 2.892789 3.402302 2.893253 0.000000 2.146863 3.470796 4.876288 3.421556 4.847741 4.876420 3.453920 3.421369 4.847460 5.548846 3.454052 0.000000 4.875707 3.469976 2.146601 5.548606 4.847937 3.454184 3.453715 4.847563 3.421686 3.421807 4.876055 6.600792 0.000000 3.495292 4.888833 5.542821 2.145455 3.411831 4.863825 4.863253 3.410965 4.797970 4.798475 3.495596 4.125498 7.686942 0.000000 4.863088 4.889050 4.863984 3.410520 2.145170 3.496081 5.542514 4.797052 4.797868 3.411798 3.495584 6.558558 6.560197 3.937353 0.000000 4.875926 3.470455 3.454649 4.847358 3.421375 2.146688 4.876473 5.548643 4.848199 3.422012 3.453676 6.601091 4.080964 6.559053 4.127285 0.000000 3.453542 3.470819 3.454488 4.847156 5.548721 4.876707 2.146669 3.421045 3.421295 4.847818 4.876063 4.079025 4.080213 6.557919 7.686604 6.602270 0.000000 3.495643 4.889036 4.863621 3.410644 4.797237 5.542499 3.495978 2.145277 3.411145 4.797523 4.863092 4.126506 6.559314 3.936315 6.369575 7.686652 4.126344 0.000000 4.862925 4.888909 3.496057 4.796999 4.797579 4.863843 3.495572 3.410562 2.145121 3.411321 5.542320 6.558350 4.128044 6.370484 6.370924 6.560341 4.126474 3.936479 0.000000 5.542228 4.888582 3.495444 4.797440 3.411094 3.495459 4.863293 4.797400 3.411151 2.144930 4.863354 7.686544 4.127271 6.371806 3.938370 4.127300 6.559171 6.370532 3.937919 0.000000 3.453371 3.470186 4.876334 3.421670 3.422353 3.454484 4.875670 4.847209 5.548780 4.848421 2.146821 4.078635 6.601076 4.126580 4.127909 4.079744 6.600368 6.558303 7.686640 6.559937 0.000000 2.686670 3.136887 2.686643 1.671230 1.671167 2.686604 2.686725 1.671244 1.671311 1.671192 2.686606 4.667975 4.668033 3.376881 3.375842 4.667898 4.667698 3.375944 3.375740 3.375864 4.668278 0.000000 3.435536 2.151499 3.435368 4.837874 4.837827 3.435427 3.435476 4.837823 4.837703 4.837743 3.435490 4.091820 4.090359 6.621990 6.622480 4.091000 4.092069 6.622660 6.622484 6.621888 4.090470 5.288387 0.000000 CB11I11(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526.8808699999997 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC5I/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;/rC:1.5062,.243,.5291;-.0013,-.0008,1.4545;-1.3631,.6888,.5283;1.3557,-.6853,-.9868;-.2335,-1.5012,-.9879;-1.0771,-1.0832,.5274;.2336,1.5082,.5294;1.0711,1.078,-.9859;-.694,1.3526,-.9863;-1.5006,-.2415,-.9876;.6964,-1.3584,.5279;3.4251,.5524,1.4406;-3.0974,1.5658,1.4399;2.99,-1.5102,-2.1057;-.5127,-3.3085,-2.1093;-2.447,-2.463,1.4373;.5328,3.4286,1.4407;2.3617,2.3757,-2.1052;-1.528,2.981,-2.1062;-3.3063,-.5325,-2.108;1.5847,-3.0874,1.4392;-.0002,.0008,-1.6823;-.0022,-.0022,3.606; 0.0376731 0.0376716 0.0336588 1 -3586.09368448 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.53D-13 1.39D-09 XBig12= 8.60D+02 5.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.53D-13 1.39D-09 XBig12= 1.51D+02 1.31D+00. 69 vectors produced by pass 2 Test12= 3.53D-13 1.39D-09 XBig12= 5.85D+00 5.17D-01. 69 vectors produced by pass 3 Test12= 3.53D-13 1.39D-09 XBig12= 3.13D-01 1.79D-01. 69 vectors produced by pass 4 Test12= 3.53D-13 1.39D-09 XBig12= 1.42D-02 2.22D-02. 69 vectors produced by pass 5 Test12= 3.53D-13 1.39D-09 XBig12= 5.82D-04 3.54D-03. 69 vectors produced by pass 6 Test12= 3.53D-13 1.39D-09 XBig12= 1.57D-05 7.36D-04. 69 vectors produced by pass 7 Test12= 3.53D-13 1.39D-09 XBig12= 2.98D-07 5.72D-05. 69 vectors produced by pass 8 Test12= 3.53D-13 1.39D-09 XBig12= 4.99D-09 9.08D-06. 32 vectors produced by pass 9 Test12= 3.53D-13 1.39D-09 XBig12= 9.54D-11 7.98D-07. 4 vectors produced by pass 10 Test12= 3.53D-13 1.39D-09 XBig12= 2.11D-12 1.48D-07. 3 vectors produced by pass 11 Test12= 3.53D-13 1.39D-09 XBig12= 1.38D-12 7.84D-08. 3 vectors produced by pass 12 Test12= 3.53D-13 1.39D-09 XBig12= 6.49D-13 4.18D-08. 3 vectors produced by pass 13 Test12= 3.53D-13 1.39D-09 XBig12= 3.03D-12 7.79D-08. 3 vectors produced by pass 14 Test12= 3.53D-13 1.39D-09 XBig12= 2.06D-12 5.93D-08. 3 vectors produced by pass 15 Test12= 3.53D-13 1.39D-09 XBig12= 9.40D-13 3.45D-08. 3 vectors produced by pass 16 Test12= 3.53D-13 1.39D-09 XBig12= 7.33D-13 3.79D-08. 3 vectors produced by pass 17 Test12= 3.53D-13 1.39D-09 XBig12= 1.56D-12 5.76D-08. 3 vectors produced by pass 18 Test12= 3.53D-13 1.39D-09 XBig12= 6.04D-13 3.31D-08. 3 vectors produced by pass 19 Test12= 3.53D-13 1.39D-09 XBig12= 8.25D-13 3.45D-08. 3 vectors produced by pass 20 Test12= 3.53D-13 1.39D-09 XBig12= 4.40D-13 2.83D-08. 3 vectors produced by pass 21 Test12= 3.53D-13 1.39D-09 XBig12= 9.11D-13 3.38D-08. 3 vectors produced by pass 22 Test12= 3.53D-13 1.39D-09 XBig12= 3.61D-13 2.48D-08. 3 vectors produced by pass 23 Test12= 3.53D-13 1.39D-09 XBig12= 9.13D-13 3.74D-08. 2 vectors produced by pass 24 Test12= 3.53D-13 1.39D-09 XBig12= 3.80D-13 3.40D-08. 1 vectors produced by pass 25 Test12= 3.53D-13 1.39D-09 XBig12= 7.15D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 699 with 72 vectors. Isotropic polarizability for W= 0.000000 478.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 491.081 0.015 491.064 0.036 0.034 452.747 737.742 0.004 737.732 -0.005 -0.018 700.974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B B B B B B B B B B B I I I I I I I I I I C I 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 13 127 0.01027 0.00384 0.01027 -0.00554 -0.00553 0.01027 0.01026 -0.00553 -0.00553 -0.00553 0.01028 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.43320 0.00001 14.73310 5.51057 14.72960 -7.94325 -7.93181 14.73315 14.71224 -7.93884 -7.92632 -7.93229 14.74736 0.00483 0.00483 0.00542 0.00551 0.00483 0.00484 0.00548 0.00548 0.00549 0.00483 486.99892 0.00842 5.25714 1.96631 5.25589 -2.83435 -2.83027 5.25715 5.24969 -2.83278 -2.82831 -2.83044 5.26222 0.00172 0.00172 0.00194 0.00197 0.00172 0.00173 0.00196 0.00196 0.00196 0.00172 173.77332 0.00300 4.91443 1.83813 4.91327 -2.64958 -2.64577 4.91445 4.90747 -2.64811 -2.64393 -2.64593 4.91919 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0.994 1 B 11 0.9609 -0.2769 3.0E-4 0.2769 0.9609 6.0E-4 -4.0E-4 -5.0E-4 1.0 -0.0033 -0.0033 0.0066 -0.566 -0.565 1.131 -0.202 -0.202 0.404 -0.189 -0.189 0.377 2 B 11 0.8415 -0.4274 0.3304 0.4526 0.8917 9.0E-4 -0.295 0.1488 0.9438 -0.0092 -0.0082 0.0174 -1.582 -1.398 2.979 -0.564 -0.499 1.063 -0.528 -0.466 0.994 3 B 11 0.4509 0.8926 0.0013 -0.4792 0.2408 0.844 0.7531 -0.3812 0.5363 -0.0196 -0.0153 0.0349 -3.355 -2.622 5.977 -1.197 -0.936 2.133 -1.119 -0.875 1.994 4 B 11 0.9882 -0.153 0.001 0.0811 0.5296 0.8444 0.1297 0.8343 -0.5358 -0.0196 -0.0153 0.0349 -3.356 -2.621 5.978 -1.198 -0.935 2.133 -1.12 -0.874 1.994 5 B 11 0.6644 0.6701 0.3309 0.7101 -0.7041 1.0E-4 -0.233 -0.2349 0.9437 -0.0092 -0.0082 0.0174 -1.583 -1.398 2.981 -0.565 -0.499 1.064 -0.528 -0.466 0.994 6 B 11 0.1457 0.9327 -0.3299 0.988 -0.1542 4.0E-4 0.0505 0.326 0.944 -0.0092 -0.0082 0.0174 -1.582 -1.398 2.98 -0.565 -0.499 1.063 -0.528 -0.466 0.994 7 B 11 0.7091 -0.7051 -0.0 -0.3786 -0.3807 0.8437 0.5949 0.5982 0.5369 -0.0196 -0.0153 0.0349 -3.355 -2.62 5.976 -1.197 -0.935 2.132 -1.119 -0.874 1.993 8 B 11 0.8899 0.4562 8.0E-4 0.2442 -0.4778 0.8438 -0.3854 0.7507 0.5366 -0.0196 -0.0153 0.0349 -3.355 -2.62 5.974 -1.197 -0.935 2.132 -1.119 -0.874 1.993 9 B 11 -0.1591 0.9873 9.0E-4 0.5292 0.0845 0.8443 0.8335 0.1348 -0.5359 -0.0196 -0.0153 0.0349 -3.356 -2.621 5.976 -1.197 -0.935 2.132 -1.119 -0.874 1.993 10 B 11 -0.4311 0.8396 0.3304 0.8897 0.4566 6.0E-4 0.1504 -0.2943 0.9438 -0.0092 -0.0082 0.0174 -1.583 -1.398 2.981 -0.565 -0.499 1.064 -0.528 -0.466 0.994 11 B 11 0.7771 0.1281 -0.6162 -0.1611 0.9869 0.0019 0.6084 0.0978 0.7876 -0.0031 -0.0029 0.006 -0.333 -0.311 0.645 -0.119 -0.111 0.23 -0.111 -0.104 0.215 12 I 127 0.7016 -0.3578 0.6162 0.4531 0.8915 0.0018 -0.55 0.278 0.7876 -0.0031 -0.0029 0.006 -0.333 -0.311 0.645 -0.119 -0.111 0.23 -0.111 -0.104 0.215 13 I 127 0.4518 0.8921 0.0079 0.1113 -0.0652 0.9916 0.8851 -0.4471 -0.1288 -0.0077 -0.0075 0.0152 -0.825 -0.806 1.631 -0.294 -0.288 0.582 -0.275 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4.216 12 0.598 1.969 4.212 13 0.598 1.969 4.187 14 0.598 1.969 4.181 15 0.600 1.963 3.890 16 0.600 1.963 3.888 17 0.600 1.961 3.815 18 0.600 1.961 3.815 19 0.601 1.960 3.791 20 0.617 1.907 2.718 21 0.617 1.906 2.717 22 0.617 1.906 2.709 23 0.617 1.906 2.709 24 0.618 1.904 2.684 25 0.619 1.900 2.638 26 0.620 1.897 2.612 27 0.620 1.897 2.610 28 0.718 1.601 1.225 29 0.718 1.601 1.224 30 0.730 1.567 1.148 31 0.733 1.557 1.128 32 0.756 1.496 1.008 33 0.756 1.496 1.007 34 0.895 1.162 0.566 35 0.895 1.161 0.565 36 0.951 1.047 0.462 37 0.951 1.046 0.462 38 0.951 1.046 0.461 0.275066e+03 2.439437 5.617011 0.613405e+32 31.787747 73.193993 0.466061e-15 -15.331557 -35.302215 1 0.441044e+01 0.644482 1.483974 2 0.439421e+01 0.642881 1.480288 3 0.395626e+01 0.597285 1.375300 4 0.367316e+01 0.565040 1.301052 5 0.366852e+01 0.564490 1.299787 6 0.348318e+01 0.541976 1.247946 7 0.346884e+01 0.540184 1.243820 8 0.322798e+01 0.508931 1.171856 9 0.312092e+01 0.494283 1.138128 10 0.309791e+01 0.491069 1.130727 11 0.304268e+01 0.483257 1.112740 12 0.303590e+01 0.482288 1.110509 13 0.299730e+01 0.476730 1.097712 14 0.298912e+01 0.475544 1.094979 15 0.257327e+01 0.410485 0.945176 16 0.257052e+01 0.410021 0.944109 17 0.247595e+01 0.393743 0.906626 18 0.247493e+01 0.393563 0.906212 19 0.244459e+01 0.388205 0.893876 20 0.138585e+01 0.141716 0.326314 21 0.138512e+01 0.141487 0.325786 22 0.137956e+01 0.139741 0.321766 23 0.137894e+01 0.139547 0.321318 24 0.136074e+01 0.133776 0.308031 25 0.132637e+01 0.122665 0.282448 26 0.130787e+01 0.116566 0.268404 27 0.130645e+01 0.116094 0.267317 28 0.551643e+00 -0.258342 -0.594853 29 0.551101e+00 -0.258769 -0.595837 30 0.519869e+00 -0.284106 -0.654178 31 0.511516e+00 -0.291141 -0.670377 32 0.463583e+00 -0.333873 -0.768770 33 0.463153e+00 -0.334275 -0.769697 34 0.293661e+00 -0.532154 -1.225330 35 0.293354e+00 -0.532608 -1.226375 36 0.253599e+00 -0.595852 -1.372000 37 0.253538e+00 -0.595958 -1.372243 38 0.253403e+00 -0.596188 -1.372774 0.103933e+15 14.016754 32.274768 1 0.493869e+01 0.693612 1.597100 2 0.492256e+01 0.692191 1.593830 3 0.448773e+01 0.652027 1.501348 4 0.420703e+01 0.623976 1.436758 5 0.420243e+01 0.623501 1.435664 6 0.401888e+01 0.604106 1.391004 7 0.400469e+01 0.602569 1.387466 8 0.376647e+01 0.575935 1.326139 9 0.366072e+01 0.563566 1.297660 10 0.363800e+01 0.560863 1.291434 11 0.358349e+01 0.554306 1.276338 12 0.357680e+01 0.553495 1.274469 13 0.353872e+01 0.548846 1.263765 14 0.353065e+01 0.547855 1.261482 15 0.312139e+01 0.494348 1.138279 16 0.311870e+01 0.493974 1.137416 17 0.302594e+01 0.480860 1.107220 18 0.302493e+01 0.480715 1.106888 19 0.299520e+01 0.476425 1.097009 20 0.197329e+01 0.295191 0.679702 21 0.197260e+01 0.295039 0.679353 22 0.196738e+01 0.293887 0.676700 23 0.196680e+01 0.293759 0.676405 24 0.194970e+01 0.289967 0.667674 25 0.191748e+01 0.282732 0.651014 26 0.190019e+01 0.278797 0.641955 27 0.189886e+01 0.278494 0.641256 28 0.124452e+01 0.095002 0.218750 29 0.124412e+01 0.094862 0.218427 30 0.122129e+01 0.086820 0.199910 31 0.121530e+01 0.084682 0.194988 32 0.118184e+01 0.072560 0.167075 33 0.118155e+01 0.072452 0.166827 34 0.107986e+01 0.033367 0.076831 35 0.107970e+01 0.033305 0.076687 36 0.106064e+01 0.025566 0.058869 37 0.106061e+01 0.025555 0.058842 38 0.106055e+01 0.025530 0.058785 0.200000e+01 0.301030 0.693147 0.235000e+10 9.371068 21.577681 0.125573e+09 8.098896 18.648397 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 0.0002 -1.3871 1.3871 -394.5723 -394.5716 -390.1167 0.0007 0.0005 -0.0054 -1.4855 -1.4847 2.9702 0.0007 0.0005 -0.0054 0.1115 0.0105 21.5552 0.0382 -0.0073 5.5107 0.0029 -0.0127 5.5044 -0.0124 -10381.0639 -10380.4823 -8377.8145 -0.0286 -0.0397 0.0623 -0.0681 0.0254 -0.0889 -3460.3418 -3102.6557 -3102.4781 -0.0296 -0.0186 -0.0303 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -3586.0936845 0.755831 0. 0.750021 4.824E-9 8.066E-5 0.0638052 0.0919373 -3586.0017472 -3586.000803 -3586.098988 -1.1037007,-1.1045799,2.2082806,0.0003884,0.0007755,0.002912 C01 [X(C1B11I11)] 0.000767 -0.0004286 -0.5457296 0.3695847 -0.3206571 -0.3147899 -0.3224111 -0.032933 0.1743975 -0.3358903 0.1861278 0.0187486 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