Gaussian 16 GINC-PAUL12 MR11XIBY Title ES64L-G16RevC.02 15-Mar-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 156 157 886 (5D, 7F) def2TZVPP 63 63 C1[X(CHB11I10)] C1[X(CHB11I10)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 1399.9763999999998 -1 2 AuxInfo=1/0/N:22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B5B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;/rC:-.9245,-1.2046,.8281;.0001,-.0002,1.678;1.4562,.4309,.8282;-1.4597,-.432,-.6814;-.8619,1.2547,-.6814;.0401,1.5179,.8283;.8599,-1.2516,.8278;-.0402,-1.5216,-.6817;1.4348,-.5083,-.6817;.927,1.2076,-.6813;-1.4313,.5071,.8283;-2.1076,-2.7463,1.7938;3.3195,.9824,1.7938;-3.2309,-.9562,-1.7963;-1.9079,2.777,-1.7966;.0913,3.4605,1.7942;1.9605,-2.8535,1.7933;-.089,-3.3677,-1.7971;3.1755,-1.1251,-1.797;2.0516,2.6727,-1.7965;-3.263,1.1561,1.7942;0,.0002,-1.4619;-.0001,.0003,-2.5389; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-12839212/Gau-2289162.inp" -scrdir="/work/mr11xiby-G16-12839212/" Mem=382GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/HCB11I10_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 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 22 2 4 7 8 11 12 3 6 7 11 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 23 1.7401 1.7782 1.7851 1.7782 1.7851 2.17 1.7401 1.7402 1.7402 1.7402 1.7852 1.7851 1.7783 1.7781 2.1699 1.7895 1.7895 1.7781 2.1575 1.7107 1.7782 1.7895 1.7782 2.1576 1.7105 1.7781 1.7851 2.1701 1.7782 1.7781 2.1701 1.7896 2.1574 1.7106 1.7895 2.1574 1.7106 2.1575 1.7107 2.1702 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 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 4 5 5 5 8 8 9 10 1 1 1 1 1 1 1 1 1 1 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 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 11 7 11 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 23 8 9 23 10 23 23 23 105.8915 105.8927 124.3401 108.1899 121.4893 108.0014 121.7615 108.1904 121.4882 121.7621 112.1846 112.1821 112.184 112.1786 112.178 105.8872 105.8879 124.3451 107.9972 108.1885 121.7631 108.1874 121.7665 121.49 121.4872 107.9975 125.4659 103.9014 107.9941 120.2136 108.0022 120.2104 125.4634 103.9018 121.7404 107.9974 108.009 120.2053 125.4692 103.9091 107.9969 120.2111 125.4663 103.9081 121.7295 105.8884 105.8872 124.3431 108.1893 108.0007 121.7593 121.4928 108.1961 121.487 121.7617 108.002 108.2005 121.759 105.8918 105.8942 124.3354 108.2021 121.7529 121.4917 121.488 107.9936 125.4676 103.9049 107.996 108.0025 120.2114 125.4675 103.8983 120.2115 121.7378 107.9986 125.4687 103.905 107.9946 125.4661 103.9023 108.0006 120.2074 120.2147 121.735 108.0018 125.4691 103.905 107.9938 120.2115 108.0026 125.4737 103.9023 120.2046 121.7283 108.1893 107.9988 121.762 105.8891 105.8863 124.3412 108.1963 121.4892 121.4939 121.7587 115.6284 115.6265 117.1431 115.6293 115.6305 117.14 115.63 117.1407 117.141 117.1433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 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 1 1 1 7 7 7 6 6 6 11 11 11 3 3 3 7 7 7 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 1 11 11 11 14 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 6 11 11 11 15 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 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 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 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 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 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 6 6 6 6 6 6 7 7 7 7 7 7 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 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 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 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 6 3 6 3 6 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 5 10 16 5 10 16 8 9 17 8 9 17 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 23 9 10 23 9 10 23 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 23 8 9 23 8 9 23 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 23 5 10 23 5 10 23 5 6 20 5 6 20 5 6 20 4 5 23 4 5 23 4 5 23 4 8 23 4 8 23 4 8 23 -65.1853 2.0909 -2.0967 65.1795 146.359 -146.3648 -1.2182 -152.9919 59.6858 -63.3297 144.8967 -2.4256 148.346 -3.4276 -150.7499 63.3479 0.0041 -148.2279 0.0145 -63.3294 148.4387 -148.4315 148.2247 -0.0072 1.2314 152.9955 -59.6787 63.3421 -144.8938 2.432 -148.3333 3.4309 150.7567 63.3256 -0.0093 -148.4448 -0.0083 -63.3432 148.2212 -148.2287 148.4364 0.0009 2.0949 65.1839 -146.363 -65.1793 -2.0903 146.3628 -2.0989 -65.188 146.3635 65.1714 2.0823 -146.3661 -65.1831 -2.0865 146.3635 2.0853 65.182 -146.368 65.1858 2.0964 -146.3612 -2.0843 -65.1737 146.3687 -63.3286 0.0084 148.4485 -0.0006 63.3364 -148.2235 148.2215 -148.4415 -0.0014 -0.0141 63.3271 -148.4407 -63.3454 -0.0042 148.228 148.4345 -148.2243 0.0079 -1.2269 -152.9941 59.6837 -63.3328 144.9 -2.4222 148.3411 -3.4261 -150.7483 1.2198 153.0042 -59.6863 63.3288 -144.8867 2.4227 -148.3448 3.4397 150.7492 -0.0131 63.1957 -153.5325 -63.2242 -0.0154 143.2564 153.515 -143.2761 -0.0044 63.2135 0.0098 -143.2617 0.0016 -63.2022 153.5264 -153.5243 143.2719 0.0004 1.2215 63.3301 -148.3406 152.9927 -144.8986 3.4306 -59.688 2.4206 150.7498 4.3247 -66.5936 148.8647 66.6006 -4.3177 -148.8594 -144.5394 144.5424 0.0007 1.239 63.3441 -148.3316 152.9994 -144.8956 3.4288 -59.6817 2.4234 150.7477 -63.1977 0.0151 143.2624 0.01 63.2227 -153.5299 153.5331 -143.2541 -0.0068 -63.3392 -1.2356 148.3292 144.8935 -153.0029 -3.4381 -2.4192 59.6844 -150.7508 66.601 -4.3243 -148.8628 4.3266 -66.5988 148.8627 -144.5326 144.542 0.0035 -1.2173 -152.9963 59.6917 -63.3267 144.8943 -2.4177 148.342 -3.437 -150.749 0.0006 -63.3359 148.4374 63.3347 -0.0019 -148.2285 -148.4386 148.2249 -0.0018 -1.2241 -152.9928 59.6929 -63.3332 144.8981 -2.4162 148.3352 -3.4335 -150.7479 63.3354 -144.8939 2.4195 1.2278 152.9985 -59.6881 -148.3296 3.4411 150.7546 -0.0028 -63.2085 153.5222 63.2053 -0.0005 -143.2697 -153.5233 143.2709 0.0017 -4.3315 66.5893 -148.8674 -66.6042 4.3165 148.8599 144.5376 -144.5417 0.0017 -63.2177 -0.0066 153.5319 -0.009 63.2021 -143.2594 143.2571 -153.5318 0.0067 -66.5972 4.3238 148.8619 -4.3222 66.5989 -148.863 144.5356 -144.5433 -0.0052 66.5965 -4.3195 -148.8619 4.3166 -66.5994 148.8582 -144.5456 144.5384 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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0.00000 0.00027 0.00053 0.00010 -0.00005 0.00021 -0.00022 0.00007 0.00033 -0.00010 -0.00002 -0.00015 0.00011 0.00012 -0.00001 0.00025 -0.00022 -0.00034 -0.00008 0.00032 0.00040 0.00018 0.00007 0.00014 -0.00008 0.00022 0.00029 0.00007 0.00000 -0.00017 0.00015 -0.00026 -0.00044 -0.00011 -0.00004 -0.00022 0.00010 0.00002 0.00009 -0.00012 0.00006 0.00013 -0.00009 0.00028 0.00035 0.00014 -0.00034 -0.00010 -0.00014 -0.00012 0.00012 0.00008 -0.00011 0.00013 0.00009 -0.00006 -0.00001 -0.00035 -0.00010 -0.00005 -0.00039 0.00012 0.00018 -0.00016 -0.00003 0.00022 0.00012 -0.00028 -0.00003 -0.00013 -0.00009 0.00016 0.00006 0.00021 -0.00009 -0.00005 0.00042 0.00011 0.00016 0.00026 -0.00005 -0.00000 3.29234 3.36291 3.36870 3.36293 3.36882 4.07581 3.29224 3.29230 3.29200 3.29219 3.36861 3.36851 3.36285 3.36294 4.07608 3.37754 3.37755 3.36319 4.05518 3.22446 3.36300 3.37738 3.36315 4.05515 3.22465 3.36298 3.36887 4.07578 3.36307 3.36314 4.07608 3.37725 4.05540 3.22469 3.37719 4.05549 3.22476 4.05535 3.22478 4.07578 2.04259 1.85274 1.85270 2.16921 1.88778 2.11763 1.88489 2.12585 1.88780 2.11718 2.12657 1.95033 1.95040 1.95040 1.95038 1.95048 1.85276 1.85277 2.16936 1.88500 1.88772 2.12648 1.88778 2.12598 2.11712 2.11742 1.88415 2.18915 1.81207 1.88492 2.09865 1.88412 2.09812 2.18952 1.81207 2.12779 1.88416 1.88490 2.09804 2.18970 1.81207 1.88416 2.09852 2.18938 1.81201 2.12755 1.85271 1.85273 2.16909 1.88770 1.88493 2.12616 2.11754 1.88771 2.11751 2.12622 1.88503 1.88760 2.12624 1.85278 1.85274 2.16896 1.88766 2.12606 2.11764 2.11759 1.88419 2.18904 1.81198 1.88409 1.88490 2.09862 2.18896 1.81209 2.09843 2.12826 1.88417 2.18913 1.81209 1.88415 2.18911 1.81204 1.88506 2.09837 2.09845 2.12809 1.88414 2.18912 1.81205 1.88499 2.09858 1.88416 2.18933 1.81203 2.09822 2.12797 1.88763 1.88493 2.12606 1.85269 1.85269 2.16934 1.88764 2.11720 2.11749 2.12653 2.02190 2.02194 2.04191 2.02199 2.02179 2.04182 2.02178 2.04240 2.04259 2.04222 -1.13347 0.03316 -0.03317 1.13346 2.55778 -2.55877 -0.01957 -2.66686 1.04237 -1.10601 2.52989 -0.04406 2.59228 -0.05500 -2.62896 1.10646 -0.00014 -2.58213 -0.00026 -1.10685 2.59435 -2.59499 2.58160 -0.00039 0.01948 2.66612 -1.04251 1.10595 -2.53059 0.04397 -2.59160 0.05504 2.62960 1.10679 0.00022 -2.59485 0.00010 -1.10647 2.58164 -2.58193 2.59468 -0.00039 0.03326 1.13345 -2.55792 -1.13346 -0.03327 2.55854 -0.03314 -1.13336 2.55836 1.13358 0.03337 -2.55810 -1.13351 -0.03338 2.55806 0.03327 1.13340 -2.55835 1.13344 0.03324 -2.55855 -0.03326 -1.13345 2.55793 -1.10672 -0.00005 2.59454 0.00006 1.10672 -2.58187 2.58170 -2.59482 -0.00023 0.00019 1.10681 -2.59448 -1.10650 0.00011 2.58201 2.59515 -2.58142 0.00048 -0.01970 -2.66634 1.04227 -1.10627 2.53027 -0.04430 2.59168 -0.05496 -2.62953 0.01964 2.66667 -1.04228 1.10614 -2.53001 0.04422 -2.59223 0.05480 2.62904 0.00003 1.10435 -2.67771 -1.10427 0.00006 2.50118 2.67767 -2.50119 -0.00007 1.10433 -0.00005 -2.50180 0.00001 -1.10437 2.67707 -2.67737 2.50143 -0.00032 0.01960 1.10611 -2.59175 2.66630 -2.53038 0.05495 -1.04235 0.04416 2.62948 0.07905 -1.16293 2.59998 1.16292 -0.07906 -2.59933 -2.52025 2.52095 0.00067 0.01953 1.10606 -2.59190 2.66651 -2.53014 0.05509 -1.04232 0.04421 2.62944 -1.10439 -0.00005 2.50138 -0.00004 1.10430 -2.67746 2.67789 -2.50096 0.00047 -1.10611 -0.01958 2.59225 2.52962 -2.66704 -0.05521 -0.04413 1.04240 -2.62896 1.16279 -0.07922 -2.59983 0.07891 -1.16310 2.59947 -2.52039 2.52079 0.00018 -0.01967 -2.66632 1.04232 -1.10613 2.53040 -0.04414 2.59174 -0.05491 -2.62945 -0.00010 -1.10665 2.59479 1.10654 -0.00001 -2.58175 -2.59468 2.58197 0.00022 -0.01962 -2.66634 1.04221 -1.10623 2.53024 -0.04440 2.59182 -0.05489 -2.62953 1.10628 -2.53017 0.04428 0.01969 2.66642 -1.04231 -2.59160 0.05513 2.62958 0.00014 -1.10427 2.67726 1.10443 0.00002 -2.50163 -2.67693 2.50185 0.00019 -0.07885 1.16321 -2.59920 -1.16269 0.07937 2.60014 2.52080 -2.52032 0.00045 -1.10437 -0.00001 2.67723 0.00002 1.10437 -2.50156 2.50164 -2.67719 0.00006 -1.16292 0.07926 2.59959 -0.07913 1.16304 -2.59981 2.52051 -2.52050 -0.00017 1.16288 -0.07930 -2.60014 0.07905 -1.16313 2.59922 -2.52082 2.52019 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000029 0.001657 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.342339e-06 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 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 22 2 4 7 8 11 12 3 6 7 11 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 23 1.7419 1.7794 1.7828 1.7795 1.7829 2.1564 1.7419 1.7419 1.7417 1.7418 1.7827 1.7827 1.7794 1.7795 2.1561 1.7873 1.7872 1.7795 2.1454 1.7064 1.7795 1.7872 1.7795 2.1454 1.7064 1.7796 1.7829 2.1563 1.7796 1.7796 2.1565 1.7871 2.1455 1.7065 1.7869 2.1454 1.7066 2.1457 1.7066 2.1561 1.0809 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 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 3 6 7 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 4 5 5 5 8 8 9 10 1 1 1 1 1 1 1 1 1 1 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 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 11 7 11 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 23 8 9 23 10 23 23 23 106.1251 106.1231 124.296 108.1597 121.3487 107.9939 121.7989 108.1568 121.3264 121.8389 111.7888 111.7957 111.7933 111.7906 111.7965 106.1262 106.1284 124.3124 108.0028 108.1547 121.836 108.1576 121.8061 121.3151 121.3325 107.9606 125.4175 103.8368 107.9941 120.2529 107.9609 120.2052 125.4498 103.8326 121.9035 107.9609 107.9962 120.2085 125.4569 103.8377 107.9628 120.2337 125.4404 103.8309 121.8849 106.1212 106.1235 124.2935 108.1541 107.9966 121.8234 121.3384 108.1528 121.3458 121.8139 108.0074 108.1499 121.8182 106.1281 106.125 124.2939 108.1525 121.8154 121.3384 121.3401 107.9613 125.4246 103.8298 107.9547 107.9997 120.2327 125.4267 103.8371 120.2314 121.9171 107.9637 125.429 103.838 107.9638 125.4266 103.832 108.0082 120.2219 120.2275 121.9132 107.9559 125.4361 103.8354 108.0018 120.2357 107.9599 125.4492 103.8295 120.2118 121.897 108.1519 107.9993 121.8085 106.1231 106.1228 124.3145 108.1543 121.3125 121.3346 121.8428 115.8285 115.8385 117.0028 115.8389 115.8214 116.997 115.8223 117.0296 117.0431 117.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 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 1 1 1 7 7 7 6 6 6 11 11 11 3 3 3 7 7 7 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 1 11 11 11 14 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 6 11 11 11 15 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 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 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 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 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 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 6 6 6 6 6 6 7 7 7 7 7 7 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 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 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 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 6 3 6 3 6 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 5 10 16 5 10 16 8 9 17 8 9 17 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 23 9 10 23 9 10 23 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 23 8 9 23 8 9 23 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 23 5 10 23 5 10 23 5 6 20 5 6 20 5 6 20 4 5 23 4 5 23 4 5 23 4 8 23 4 8 23 4 8 -64.9643 1.9211 -1.93 64.9553 146.5281 -146.5866 -1.1319 -152.823 59.7157 -63.364 144.9448 -2.5164 148.5147 -3.1764 -150.6376 63.3894 -0.008 -147.9541 -0.0131 -63.4105 148.6434 -148.662 147.9407 -0.0055 1.1334 152.7899 -59.7226 63.366 -144.9775 2.51 -148.4739 3.1826 150.6701 63.4066 0.011 -148.6707 0.004 -63.3916 147.9267 -147.9597 148.6447 -0.037 1.9342 64.9592 -146.5335 -64.9571 -1.9321 146.5752 -1.9212 -64.9514 146.5541 64.9691 1.9389 -146.5556 -64.9646 -1.9391 146.5472 1.9312 64.9567 -146.557 64.9616 1.9274 -146.5781 -1.9262 -64.9604 146.5341 -63.4022 -0.0034 148.6398 0.0058 63.4046 -147.9521 147.9388 -148.6624 -0.0191 0.0102 63.4101 -148.6473 -63.3953 0.0046 147.9471 148.6805 -147.9197 0.0229 -1.1442 -152.7923 59.707 -63.3843 144.9675 -2.5332 148.4828 -3.1653 -150.666 1.1433 152.8217 -59.703 63.3787 -144.9429 2.5324 -148.5153 3.1631 150.6383 -0.0004 63.2746 -153.4275 -63.2739 0.001 143.299 153.4226 -143.3024 -0.0045 63.2787 0.0032 -143.3275 0.0079 -63.2676 153.4017 -153.3971 143.3274 -0.0033 1.1302 63.3671 -148.4916 152.7747 -144.9885 3.1529 -59.7204 2.5165 150.6578 4.5132 -66.6237 148.9606 66.6316 -4.5053 -148.9209 -144.4 144.463 0.0474 1.1325 63.3701 -148.486 152.7991 -144.9633 3.1806 -59.7133 2.5243 150.6682 -63.2788 -0.0049 143.2984 -0.0076 63.2663 -153.4304 153.4342 -143.2919 0.0114 -63.3697 -1.1312 148.5257 144.9337 -152.8279 -3.1709 -2.5163 59.7221 -150.6209 66.6193 -4.5246 -148.9519 4.5007 -66.6432 148.9295 -144.4187 144.4374 0.0101 -1.1425 -152.7994 59.7148 -63.3737 144.9694 -2.5163 148.4916 -3.1653 -150.651 -0.0047 -63.3979 148.6641 63.3933 0.0001 -147.9379 -148.6515 147.9553 0.0173 -1.143 -152.7928 59.7039 -63.3866 144.9636 -2.5397 148.4879 -3.162 -150.6652 63.3852 -144.958 2.5285 1.1431 152.7999 -59.7136 -148.4854 3.1714 150.658 0.0067 -63.2753 153.4029 63.2759 -0.0062 -143.328 -153.3928 143.3251 0.0033 -4.4983 66.6531 -148.9151 -66.6106 4.5408 148.9726 144.4377 -144.411 0.0208 -63.2721 -0.0003 153.4142 0.0069 63.2787 -143.3068 143.3262 -153.402 0.0125 -66.6286 4.5282 148.9387 -4.5179 66.6389 -148.9506 144.4196 -144.4237 -0.0132 66.6161 -4.5381 -148.9739 4.5053 -66.6488 148.9153 -144.4471 144.3988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1399.9763999999998 AuxInfo=1/0/N:22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B5B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;/rC:-.9245,-1.2046,.8281;.0001,-.0002,1.678;1.4562,.4309,.8282;-1.4597,-.432,-.6814;-.8619,1.2547,-.6814;.04,1.5179,.8283;.8599,-1.2516,.8278;-.0402,-1.5216,-.6817;1.4348,-.5083,-.6817;.9269,1.2076,-.6813;-1.4313,.5071,.8283;-2.1076,-2.7463,1.7938;3.3195,.9824,1.7938;-3.2309,-.9562,-1.7963;-1.9079,2.777,-1.7966;.0913,3.4605,1.7942;1.9605,-2.8535,1.7933;-.089,-3.3677,-1.797;3.1755,-1.1251,-1.797;2.0516,2.6727,-1.7965;-3.263,1.156,1.7942;0,.0002,-1.4619;-.0001,.0003,-2.5389; 0.000000 1.740077 0.000000 2.888353 1.740129 0.000000 1.778177 2.807890 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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) 0 2-A -3289.0450179 0.754824 0. 0.750018 2.705E-9 1.026E-4 -3.1478703,-3.1494999,6.2973702,-0.000605,-0.0009892,0.0008904 C01 [X(C1H1B11I10)] -0.0004067 0.0007804 -1.0435495 0.000137920 0.000162498 -0.000038681 -0.000001559 -0.000004999 0.000365498 -0.000216269 -0.000029417 -0.000051959 0.000091323 0.000052414 0.000062614 -0.000084421 -0.000071914 -0.000020653 -0.000066272 -0.000155371 -0.000144531 -0.000036804 0.000106407 -0.000146358 -0.000039650 0.000070708 0.000006241 -0.000050146 -0.000045283 0.000011276 -0.000069483 0.000030977 0.000042006 0.000176229 -0.000074410 -0.000119499 -0.000072598 -0.000092956 0.000016033 0.000219289 0.000043927 0.000088538 -0.000152797 -0.000065283 -0.000135014 -0.000028787 0.000103662 -0.000083517 0.000033175 0.000133001 0.000065525 0.000014210 -0.000079888 0.000113757 -0.000003747 -0.000143454 -0.000069102 0.000155785 -0.000100985 -0.000085246 0.000074483 0.000045822 -0.000061120 -0.000177643 0.000071169 0.000094535 0.000044295 0.000015581 0.000072834 0.000053468 0.000027794 0.000016826 1399.9763999999998 AuxInfo=1/0/N:22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B5B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;/rC:-.9235,-1.203,.8296;0,-.0001,1.6867;1.4542,.4304,.8298;-1.4579,-.4313,-.682;-.8608,1.2534,-.6818;.0402,1.5161,.8301;.8587,-1.2499,.8297;-.0401,-1.5194,-.6823;1.4328,-.5074,-.6822;.9258,1.2061,-.682;-1.4294,.5066,.8301;-2.1006,-2.7379,1.7827;3.3092,.9786,1.7824;-3.2196,-.9535,-1.7893;-1.9015,2.7676,-1.7895;.0913,3.4494,1.7837;1.954,-2.8443,1.7829;-.0885,-3.3564,-1.7897;3.1648,-1.1211,-1.7897;2.0451,2.6634,-1.7898;-3.2527,1.1519,1.7828;-.0003,.0004,-1.4573;-.0008,.0008,-2.5382; Gaussian 16 GINC-PAUL12 MR11XIBY Title ES64L-G16RevC.02 63 C1[X(CHB11I10)] 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 1399.9763999999998 AuxInfo=1/0/N:22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B5B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;/rC:-.9235,-1.203,.8296;0,-.0001,1.6867;1.4542,.4304,.8298;-1.4579,-.4313,-.682;-.8608,1.2534,-.6818;.0402,1.5161,.8301;.8587,-1.2499,.8297;-.0401,-1.5194,-.6823;1.4328,-.5074,-.6822;.9258,1.2061,-.682;-1.4294,.5066,.8301;-2.1006,-2.7379,1.7827;3.3092,.9786,1.7824;-3.2196,-.9535,-1.7893;-1.9015,2.7676,-1.7895;.0913,3.4494,1.7837;1.954,-2.8443,1.7829;-.0885,-3.3564,-1.7897;3.1648,-1.1211,-1.7897;2.0451,2.6634,-1.7898;-3.2527,1.1519,1.7828;-.0003,.0004,-1.4573;-.0008,.0008,-2.5382; 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 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 22 2 4 7 8 11 12 3 6 7 11 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 23 1.7419 1.7794 1.7828 1.7795 1.7829 2.1564 1.7419 1.7419 1.7417 1.7418 1.7827 1.7827 1.7794 1.7795 2.1561 1.7873 1.7872 1.7795 2.1454 1.7064 1.7795 1.7872 1.7795 2.1454 1.7064 1.7796 1.7829 2.1563 1.7796 1.7796 2.1565 1.7871 2.1455 1.7065 1.7869 2.1454 1.7066 2.1457 1.7066 2.1561 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 6 7 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 4 5 5 5 8 8 9 10 1 1 1 1 1 1 1 1 1 1 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 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 11 7 11 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 23 8 9 23 10 23 23 23 106.1251 106.1231 124.296 108.1597 121.3487 107.9939 121.7989 108.1568 121.3264 121.8389 111.7888 111.7957 111.7933 111.7906 111.7965 106.1262 106.1284 124.3124 108.0028 108.1547 121.836 108.1576 121.8061 121.3151 121.3325 107.9606 125.4175 103.8368 107.9941 120.2529 107.9609 120.2052 125.4498 103.8326 121.9035 107.9609 107.9962 120.2085 125.4569 103.8377 107.9628 120.2337 125.4404 103.8309 121.8849 106.1212 106.1235 124.2935 108.1541 107.9966 121.8234 121.3384 108.1528 121.3458 121.8139 108.0074 108.1499 121.8182 106.1281 106.125 124.2939 108.1525 121.8154 121.3384 121.3401 107.9613 125.4246 103.8298 107.9547 107.9997 120.2327 125.4267 103.8371 120.2314 121.9171 107.9637 125.429 103.838 107.9638 125.4266 103.832 108.0082 120.2219 120.2275 121.9132 107.9559 125.4361 103.8354 108.0018 120.2357 107.9599 125.4492 103.8295 120.2118 121.897 108.1519 107.9993 121.8085 106.1231 106.1228 124.3145 108.1543 121.3125 121.3346 121.8428 115.8285 115.8385 117.0028 115.8389 115.8214 116.997 115.8223 117.0296 117.0431 117.0183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 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 1 1 1 7 7 7 6 6 6 11 11 11 3 3 3 7 7 7 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 1 11 11 11 14 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 6 11 11 11 15 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 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 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 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 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 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 6 6 6 6 6 6 7 7 7 7 7 7 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 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 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 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 6 3 6 3 6 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 5 10 16 5 10 16 8 9 17 8 9 17 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 23 9 10 23 9 10 23 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 23 8 9 23 8 9 23 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 23 5 10 23 5 10 23 5 6 20 5 6 20 5 6 20 4 5 23 4 5 23 4 5 23 4 8 23 4 8 23 4 8 23 -64.9643 1.9211 -1.93 64.9553 146.5281 -146.5866 -1.1319 -152.823 59.7157 -63.364 144.9448 -2.5164 148.5147 -3.1764 -150.6376 63.3894 -0.008 -147.9541 -0.0131 -63.4105 148.6434 -148.662 147.9407 -0.0055 1.1334 152.7899 -59.7226 63.366 -144.9775 2.51 -148.4739 3.1826 150.6701 63.4066 0.011 -148.6707 0.004 -63.3916 147.9267 -147.9597 148.6447 -0.037 1.9342 64.9592 -146.5335 -64.9571 -1.9321 146.5752 -1.9212 -64.9514 146.5541 64.9691 1.9389 -146.5556 -64.9646 -1.9391 146.5472 1.9312 64.9567 -146.557 64.9616 1.9274 -146.5781 -1.9262 -64.9604 146.5341 -63.4022 -0.0034 148.6398 0.0058 63.4046 -147.9521 147.9388 -148.6624 -0.0191 0.0102 63.4101 -148.6473 -63.3953 0.0046 147.9471 148.6805 -147.9197 0.0229 -1.1442 -152.7923 59.707 -63.3843 144.9675 -2.5332 148.4828 -3.1653 -150.666 1.1433 152.8217 -59.703 63.3787 -144.9429 2.5324 -148.5153 3.1631 150.6383 -0.0004 63.2746 -153.4275 -63.2739 0.001 143.299 153.4226 -143.3024 -0.0045 63.2787 0.0032 -143.3275 0.0079 -63.2676 153.4017 -153.3971 143.3274 -0.0033 1.1302 63.3671 -148.4916 152.7747 -144.9885 3.1529 -59.7204 2.5165 150.6578 4.5132 -66.6237 148.9606 66.6316 -4.5053 -148.9209 -144.4 144.463 0.0474 1.1325 63.3701 -148.486 152.7991 -144.9633 3.1806 -59.7133 2.5243 150.6682 -63.2788 -0.0049 143.2984 -0.0076 63.2663 -153.4304 153.4342 -143.2919 0.0114 -63.3697 -1.1312 148.5257 144.9337 -152.8279 -3.1709 -2.5163 59.7221 -150.6209 66.6193 -4.5246 -148.9519 4.5007 -66.6432 148.9295 -144.4187 144.4374 0.0101 -1.1425 -152.7994 59.7148 -63.3737 144.9694 -2.5163 148.4916 -3.1653 -150.651 -0.0047 -63.3979 148.6641 63.3933 0.0001 -147.9379 -148.6515 147.9553 0.0173 -1.143 -152.7928 59.7039 -63.3866 144.9636 -2.5397 148.4879 -3.162 -150.6652 63.3852 -144.958 2.5285 1.1431 152.7999 -59.7136 -148.4854 3.1714 150.658 0.0067 -63.2753 153.4029 63.2759 -0.0062 -143.328 -153.3928 143.3251 0.0033 -4.4983 66.6531 -148.9151 -66.6106 4.5408 148.9726 144.4377 -144.411 0.0208 -63.2721 -0.0003 153.4142 0.0069 63.2787 -143.3068 143.3262 -153.402 0.0125 -66.6286 4.5282 148.9387 -4.5179 66.6389 -148.9506 144.4196 -144.4237 -0.0132 66.6161 -4.5381 -148.9739 4.5053 -66.6488 148.9153 -144.4471 144.3988 -0.0371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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. 0.01144 0.01149 0.01157 0.01161 0.01293 0.01389 0.01400 0.01490 0.01496 0.01533 0.01538 0.01640 0.01728 0.01739 0.01804 0.01808 0.01878 0.02078 0.02094 0.02215 0.02312 0.02315 0.02384 0.02393 0.02420 0.02563 0.02569 0.02712 0.02732 0.02884 0.02902 0.03040 0.03445 0.03450 0.03811 0.03820 0.03963 0.03967 0.04163 0.05893 0.05901 0.07037 0.07161 0.07169 0.07376 0.07380 0.08580 0.08583 0.08951 0.09459 0.09472 0.09682 0.14879 0.14920 0.14986 0.15089 0.15143 0.15394 0.15539 0.15584 0.15632 0.15798 0.36513 Angle between quadratic step and forces= 50.13 degrees. 1 2 0.00040359 0.00000021 0.00000028 0.00000020 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 3.29178 3.36254 3.36894 3.36272 3.36912 4.07498 3.29170 3.29175 3.29141 3.29157 3.36887 3.36875 3.36253 3.36270 4.07453 3.37758 3.37735 3.36283 4.05419 3.22464 3.36274 3.37736 3.36285 4.05417 3.22470 3.36287 3.36924 4.07477 3.36286 3.36287 4.07522 3.37713 4.05443 3.22477 3.37684 4.05425 3.22500 4.05473 3.22495 4.07438 2.04261 1.85223 1.85220 2.16937 1.88774 2.11793 1.88485 2.12579 1.88769 2.11755 2.12649 1.95108 1.95120 1.95116 1.95111 1.95122 1.85225 1.85229 2.16966 1.88501 1.88766 2.12644 1.88771 2.12592 2.11735 2.11765 1.88427 2.18895 1.81229 1.88485 2.09881 1.88427 2.09798 2.18951 1.81222 2.12762 1.88427 1.88489 2.09803 2.18964 1.81231 1.88431 2.09847 2.18935 1.81219 2.12729 1.85217 1.85220 2.16933 1.88764 1.88490 2.12622 2.11775 1.88762 2.11788 2.12605 1.88509 1.88757 2.12613 1.85228 1.85223 2.16934 1.88762 2.12608 2.11776 2.11778 1.88428 2.18907 1.81217 1.88416 1.88495 2.09846 2.18911 1.81230 2.09843 2.12785 1.88432 2.18915 1.81232 1.88432 2.18911 1.81221 1.88510 2.09827 2.09837 2.12779 1.88419 2.18927 1.81227 1.88499 2.09851 1.88426 2.18950 1.81217 2.09809 2.12750 1.88761 1.88494 2.12596 1.85220 1.85219 2.16970 1.88765 2.11730 2.11769 2.12656 2.02159 2.02176 2.04208 2.02177 2.02146 2.04198 2.02148 2.04255 2.04279 2.04236 -1.13384 0.03353 -0.03369 1.13368 2.55740 -2.55842 -0.01975 -2.66727 1.04224 -1.10591 2.52976 -0.04392 2.59207 -0.05544 -2.62912 1.10635 -0.00014 -2.58229 -0.00023 -1.10672 2.59432 -2.59464 2.58205 -0.00010 0.01978 2.66669 -1.04236 1.10595 -2.53033 0.04381 -2.59136 0.05555 2.62969 1.10665 0.00019 -2.59479 0.00007 -1.10639 2.58181 -2.58238 2.59434 -0.00065 0.03376 1.13375 -2.55749 -1.13372 -0.03372 2.55822 -0.03353 -1.13362 2.55785 1.13392 0.03384 -2.55788 -1.13385 -0.03384 2.55773 0.03371 1.13371 -2.55790 1.13379 0.03364 -2.55827 -0.03362 -1.13377 2.55750 -1.10658 -0.00006 2.59425 0.00010 1.10662 -2.58225 2.58202 -2.59465 -0.00033 0.00018 1.10671 -2.59439 -1.10646 0.00008 2.58216 2.59496 -2.58169 0.00040 -0.01997 -2.66673 1.04208 -1.10627 2.53016 -0.04421 2.59151 -0.05524 -2.62962 0.01995 2.66724 -1.04201 1.10617 -2.52973 0.04420 -2.59208 0.05521 2.62914 -0.00001 1.10435 -2.67782 -1.10434 0.00002 2.50104 2.67773 -2.50110 -0.00008 1.10442 0.00006 -2.50154 0.00014 -1.10423 2.67736 -2.67728 2.50153 -0.00006 0.01973 1.10596 -2.59167 2.66642 -2.53053 0.05503 -1.04232 0.04392 2.62948 0.07877 -1.16280 2.59985 1.16294 -0.07863 -2.59916 -2.52026 2.52136 0.00083 0.01977 1.10602 -2.59157 2.66685 -2.53009 0.05551 -1.04219 0.04406 2.62966 -1.10442 -0.00009 2.50103 -0.00013 1.10421 -2.67787 2.67793 -2.50092 0.00020 -1.10601 -0.01974 2.59226 2.52957 -2.66735 -0.05534 -0.04392 1.04235 -2.62883 1.16273 -0.07897 -2.59970 0.07855 -1.16314 2.59931 -2.52058 2.52091 0.00018 -0.01994 -2.66685 1.04222 -1.10608 2.53019 -0.04392 2.59167 -0.05524 -2.62936 -0.00008 -1.10650 2.59468 1.10642 0.00000 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1.04225 -2.62929 1.16323 -0.07869 -2.59911 0.07939 -1.16253 2.60024 -2.52079 2.52048 0.00007 -0.01939 -2.66624 1.04267 -1.10597 2.53037 -0.04390 2.59109 -0.05576 -2.63003 -0.00027 -1.10685 2.59437 1.10636 -0.00021 -2.58218 -2.59419 2.58242 0.00045 -0.01953 -2.66619 1.04248 -1.10618 2.53035 -0.04416 2.59061 -0.05605 -2.63056 1.10619 -2.52966 0.04438 0.01952 2.66685 -1.04229 -2.59142 0.05591 2.62996 -0.00024 -1.10443 2.67709 1.10407 -0.00012 -2.50178 -2.67708 2.50191 0.00025 -0.07938 1.16279 -2.59983 -1.16313 0.07904 2.59961 2.52046 -2.52055 0.00002 -1.10442 -0.00008 2.67783 0.00001 1.10436 -2.50092 2.50123 -2.67761 0.00030 -1.16311 0.07876 2.59892 -0.07931 1.16256 -2.60046 2.51995 -2.52137 -0.00120 1.16287 -0.07903 -2.59999 0.07883 -1.16307 2.59916 -2.52144 2.51985 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000029 0.003283 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.991893e-06 def2TZVPP (5D, 7F) 1037 A 886 A 886 1719 1037 157 156 5405.8872888205 23 23 23 1.00e+00 60 F 0.000000 1.741936 0.000000 2.884631 1.741895 0.000000 1.779378 2.814648 3.392345 0.000000 2.884817 2.814649 2.884707 1.787340 0.000000 2.884768 1.741918 1.782731 2.884910 1.779485 0.000000 1.782767 1.741740 1.782665 2.884751 3.392311 2.884518 0.000000 1.779473 2.814687 2.884678 1.787218 2.891770 3.392392 1.779551 0.000000 2.884715 2.814632 1.779373 2.891678 2.891596 2.884629 1.779552 1.787100 0.000000 3.392387 2.814744 1.779463 2.891812 1.787223 1.779553 2.884699 2.891616 1.786946 0.000000 1.782861 1.741824 2.884614 1.779535 1.779542 1.782925 2.884542 2.884852 3.392295 2.884895 0.000000 2.156388 3.452166 4.856190 3.436362 4.851960 4.856640 3.446698 3.436072 4.851379 5.548764 3.447440 0.000000 4.856154 3.452172 2.156150 5.548483 4.851474 3.447069 3.446517 4.851061 3.435586 3.435951 4.856356 6.563376 0.000000 3.491920 4.833020 5.533476 2.145383 3.414828 4.856595 4.855888 3.413918 4.803089 4.803554 3.492558 4.146784 7.688650 0.000000 4.856085 4.833198 4.856289 3.414071 2.145375 3.492618 5.533404 4.803027 4.803039 3.414399 3.492410 6.565875 6.565819 3.947663 0.000000 4.856329 3.452012 3.446976 4.851668 3.436182 2.156278 4.856096 5.548660 4.851468 3.436362 3.446982 6.564017 4.057091 6.566107 4.147722 0.000000 3.447133 3.452081 3.447001 4.851757 5.548816 4.856301 2.156516 3.436453 3.436481 4.851659 4.856357 4.056024 4.055937 6.565245 7.688955 6.563528 0.000000 3.492232 4.833077 4.856136 3.414502 4.803621 5.533675 3.492332 2.145514 3.414380 4.803380 4.856377 4.146471 6.564818 3.946850 6.386742 7.688999 4.147048 0.000000 4.856056 4.832971 3.492126 4.803315 4.803287 4.856047 3.492243 3.414133 2.145417 3.414100 5.533474 6.565049 4.145954 6.386606 6.386664 6.565448 4.147052 3.947248 0.000000 5.533779 4.833509 3.492543 4.803632 3.414694 3.492823 4.856250 4.803218 3.414058 2.145668 4.856734 7.689200 4.146953 6.387423 3.947949 4.147939 6.565605 6.386782 3.946722 0.000000 3.446650 3.452069 4.856323 3.435605 3.435978 3.447270 4.855984 4.851184 5.548349 4.851632 2.156067 4.056851 6.564217 4.146604 4.147027 4.057152 6.563536 6.565095 7.688566 6.566236 0.000000 2.744143 3.144014 2.744313 1.706404 1.706440 2.744274 2.744342 1.706475 1.706597 1.706568 2.744191 4.733606 4.733414 3.374014 3.373738 4.733696 4.733974 3.374410 3.374363 3.374306 4.733136 0.000000 3.693591 4.224917 3.693908 2.398970 2.398933 3.693649 3.694008 2.399355 2.399628 2.399306 3.693495 5.529894 5.529885 3.439771 3.439211 5.529917 5.530619 3.440779 3.440974 3.440255 5.529127 1.080902 0.000000 CHB11I10(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 1399.9763999999998 AuxInfo=1/0/N:22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:23nB6B5B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;/rC:1.3741,-.6414,-.8312;0,.0001,-1.6883;-1.4888,-.2883,-.8314;1.4925,.2898,.6804;.1859,1.5094,.6802;-.7347,1.327,-.8316;-.1856,-1.5048,-.8313;.7362,-1.3295,.6808;-1.0374,-1.1107,.6807;-1.3776,.6436,.6805;1.0348,1.1089,-.8316;3.1264,-1.4607,-1.7843;-3.3876,-.6573,-1.7839;3.2966,.6387,1.7878;.4112,3.3328,1.7879;-1.6714,3.019,-1.7853;-.4225,-3.4246,-1.7845;1.6262,-2.9373,1.7882;-2.2913,-2.4539,1.7881;-3.0428,1.4207,1.7883;2.3552,2.5222,-1.7844;.0001,.0007,1.4557;.0004,.0013,2.5366; 0.0433544 0.0433511 0.0337751 1 -3289.04501794 0.7548 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. 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= 3.17D-13 1.39D-09 XBig12= 8.16D+02 4.15D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.17D-13 1.39D-09 XBig12= 1.59D+02 1.87D+00. 69 vectors produced by pass 2 Test12= 3.17D-13 1.39D-09 XBig12= 9.62D+00 9.02D-01. 69 vectors produced by pass 3 Test12= 3.17D-13 1.39D-09 XBig12= 5.54D-01 1.77D-01. 69 vectors produced by pass 4 Test12= 3.17D-13 1.39D-09 XBig12= 3.22D-02 2.37D-02. 69 vectors produced by pass 5 Test12= 3.17D-13 1.39D-09 XBig12= 1.16D-03 4.06D-03. 69 vectors produced by pass 6 Test12= 3.17D-13 1.39D-09 XBig12= 2.63D-05 5.40D-04. 69 vectors produced by pass 7 Test12= 3.17D-13 1.39D-09 XBig12= 4.22D-07 7.11D-05. 66 vectors produced by pass 8 Test12= 3.17D-13 1.39D-09 XBig12= 6.53D-09 7.01D-06. 30 vectors produced by pass 9 Test12= 3.17D-13 1.39D-09 XBig12= 8.34D-11 8.25D-07. 3 vectors produced by pass 10 Test12= 3.17D-13 1.39D-09 XBig12= 1.01D-12 9.61D-08. 3 vectors produced by pass 11 Test12= 3.17D-13 1.39D-09 XBig12= 1.87D-14 9.51D-09. 3 vectors produced by pass 12 Test12= 3.17D-13 1.39D-09 XBig12= 1.88D-13 3.73D-08. 3 vectors produced by pass 13 Test12= 3.17D-13 1.39D-09 XBig12= 3.13D-12 1.17D-07. 3 vectors produced by pass 14 Test12= 3.17D-13 1.39D-09 XBig12= 8.06D-13 3.93D-08. 3 vectors produced by pass 15 Test12= 3.17D-13 1.39D-09 XBig12= 9.95D-13 5.33D-08. 3 vectors produced by pass 16 Test12= 3.17D-13 1.39D-09 XBig12= 7.37D-13 6.19D-08. 3 vectors produced by pass 17 Test12= 3.17D-13 1.39D-09 XBig12= 4.57D-13 2.86D-08. 3 vectors produced by pass 18 Test12= 3.17D-13 1.39D-09 XBig12= 5.95D-13 3.16D-08. 3 vectors produced by pass 19 Test12= 3.17D-13 1.39D-09 XBig12= 8.41D-14 1.16D-08. 3 vectors produced by pass 20 Test12= 3.17D-13 1.39D-09 XBig12= 8.66D-13 4.57D-08. 3 vectors produced by pass 21 Test12= 3.17D-13 1.39D-09 XBig12= 5.93D-14 1.11D-08. 3 vectors produced by pass 22 Test12= 3.17D-13 1.39D-09 XBig12= 4.32D-13 4.10D-08. 3 vectors produced by pass 23 Test12= 3.17D-13 1.39D-09 XBig12= 1.99D-13 1.93D-08. 3 vectors produced by pass 24 Test12= 3.17D-13 1.39D-09 XBig12= 3.91D-13 2.62D-08. 3 vectors produced by pass 25 Test12= 3.17D-13 1.39D-09 XBig12= 2.91D-13 2.34D-08. 3 vectors produced by pass 26 Test12= 3.17D-13 1.39D-09 XBig12= 6.78D-13 4.99D-08. 3 vectors produced by pass 27 Test12= 3.17D-13 1.39D-09 XBig12= 8.91D-14 1.48D-08. 3 vectors produced by pass 28 Test12= 3.17D-13 1.39D-09 XBig12= 2.99D-13 3.59D-08. 3 vectors produced by pass 29 Test12= 3.17D-13 1.39D-09 XBig12= 1.29D-13 1.69D-08. 3 vectors produced by pass 30 Test12= 3.17D-13 1.39D-09 XBig12= 1.70D-13 3.16D-08. 3 vectors produced by pass 31 Test12= 3.17D-13 1.39D-09 XBig12= 2.25D-14 7.56D-09. 3 vectors produced by pass 32 Test12= 3.17D-13 1.39D-09 XBig12= 1.22D-13 2.29D-08. 3 vectors produced by pass 33 Test12= 3.17D-13 1.39D-09 XBig12= 1.39D-13 1.55D-08. 3 vectors produced by pass 34 Test12= 3.17D-13 1.39D-09 XBig12= 3.03D-13 2.79D-08. 3 vectors produced by pass 35 Test12= 3.17D-13 1.39D-09 XBig12= 6.59D-14 1.13D-08. 3 vectors produced by pass 36 Test12= 3.17D-13 1.39D-09 XBig12= 1.41D-13 1.64D-08. 3 vectors produced by pass 37 Test12= 3.17D-13 1.39D-09 XBig12= 1.65D-13 1.60D-08. 3 vectors produced by pass 38 Test12= 3.17D-13 1.39D-09 XBig12= 1.24D-13 1.41D-08. 3 vectors produced by pass 39 Test12= 3.17D-13 1.39D-09 XBig12= 3.73D-14 7.86D-09. 3 vectors produced by pass 40 Test12= 3.17D-13 1.39D-09 XBig12= 1.98D-13 1.76D-08. 3 vectors produced by pass 41 Test12= 3.17D-13 1.39D-09 XBig12= 4.34D-14 7.78D-09. 3 vectors produced by pass 42 Test12= 3.17D-13 1.39D-09 XBig12= 1.97D-13 2.20D-08. 3 vectors produced by pass 43 Test12= 3.17D-13 1.39D-09 XBig12= 5.46D-14 8.61D-09. 3 vectors produced by pass 44 Test12= 3.17D-13 1.39D-09 XBig12= 3.25D-13 2.49D-08. 3 vectors produced by pass 45 Test12= 3.17D-13 1.39D-09 XBig12= 6.55D-14 9.52D-09. 3 vectors produced by pass 46 Test12= 3.17D-13 1.39D-09 XBig12= 1.99D-13 2.25D-08. 3 vectors produced by pass 47 Test12= 3.17D-13 1.39D-09 XBig12= 8.19D-14 1.51D-08. 3 vectors produced by pass 48 Test12= 3.17D-13 1.39D-09 XBig12= 4.66D-14 1.14D-08. 3 vectors produced by pass 49 Test12= 3.17D-13 1.39D-09 XBig12= 7.72D-14 1.89D-08. 3 vectors produced by pass 50 Test12= 3.17D-13 1.39D-09 XBig12= 1.16D-14 4.28D-09. 3 vectors produced by pass 51 Test12= 3.17D-13 1.39D-09 XBig12= 1.93D-13 1.78D-08. 3 vectors produced by pass 52 Test12= 3.17D-13 1.39D-09 XBig12= 3.92D-14 7.60D-09. 3 vectors produced by pass 53 Test12= 3.17D-13 1.39D-09 XBig12= 3.00D-13 3.50D-08. 3 vectors produced by pass 54 Test12= 3.17D-13 1.39D-09 XBig12= 1.02D-14 5.16D-09. 3 vectors produced by pass 55 Test12= 3.17D-13 1.39D-09 XBig12= 1.85D-13 2.01D-08. 3 vectors produced by pass 56 Test12= 3.17D-13 1.39D-09 XBig12= 2.76D-14 5.84D-09. 3 vectors produced by pass 57 Test12= 3.17D-13 1.39D-09 XBig12= 1.73D-13 2.08D-08. 3 vectors produced by pass 58 Test12= 3.17D-13 1.39D-09 XBig12= 4.54D-14 8.94D-09. 3 vectors produced by pass 59 Test12= 3.17D-13 1.39D-09 XBig12= 2.32D-13 1.78D-08. 3 vectors produced by pass 60 Test12= 3.17D-13 1.39D-09 XBig12= 3.45D-14 9.66D-09. 3 vectors produced by pass 61 Test12= 3.17D-13 1.39D-09 XBig12= 9.70D-14 1.34D-08. 3 vectors produced by pass 62 Test12= 3.17D-13 1.39D-09 XBig12= 7.42D-14 1.18D-08. 3 vectors produced by pass 63 Test12= 3.17D-13 1.39D-09 XBig12= 1.29D-13 2.14D-08. 3 vectors produced by pass 64 Test12= 3.17D-13 1.39D-09 XBig12= 6.22D-14 1.42D-08. 3 vectors produced by pass 65 Test12= 3.17D-13 1.39D-09 XBig12= 1.07D-13 1.87D-08. 3 vectors produced by pass 66 Test12= 3.17D-13 1.39D-09 XBig12= 1.00D-13 1.27D-08. 3 vectors produced by pass 67 Test12= 3.17D-13 1.39D-09 XBig12= 1.72D-13 1.69D-08. 3 vectors produced by pass 68 Test12= 3.17D-13 1.39D-09 XBig12= 1.15D-13 1.52D-08. 3 vectors produced by pass 69 Test12= 3.17D-13 1.39D-09 XBig12= 1.41D-13 1.47D-08. 3 vectors produced by pass 70 Test12= 3.17D-13 1.39D-09 XBig12= 1.37D-13 1.59D-08. 3 vectors produced by pass 71 Test12= 3.17D-13 1.39D-09 XBig12= 6.82D-14 9.33D-09. 3 vectors produced by pass 72 Test12= 3.17D-13 1.39D-09 XBig12= 1.53D-13 1.75D-08. 3 vectors produced by pass 73 Test12= 3.17D-13 1.39D-09 XBig12= 1.03D-13 1.12D-08. 3 vectors produced by pass 74 Test12= 3.17D-13 1.39D-09 XBig12= 1.31D-13 1.35D-08. 3 vectors produced by pass 75 Test12= 3.17D-13 1.39D-09 XBig12= 1.19D-13 1.31D-08. 3 vectors produced by pass 76 Test12= 3.17D-13 1.39D-09 XBig12= 1.30D-13 1.47D-08. 3 vectors produced by pass 77 Test12= 3.17D-13 1.39D-09 XBig12= 1.49D-13 1.51D-08. 3 vectors produced by pass 78 Test12= 3.17D-13 1.39D-09 XBig12= 8.30D-14 1.08D-08. 3 vectors produced by pass 79 Test12= 3.17D-13 1.39D-09 XBig12= 1.18D-13 1.79D-08. 3 vectors produced by pass 80 Test12= 3.17D-13 1.39D-09 XBig12= 1.37D-14 4.63D-09. 3 vectors produced by pass 81 Test12= 3.17D-13 1.39D-09 XBig12= 1.08D-13 1.40D-08. 3 vectors produced by pass 82 Test12= 3.17D-13 1.39D-09 XBig12= 8.63D-14 1.15D-08. 3 vectors produced by pass 83 Test12= 3.17D-13 1.39D-09 XBig12= 1.24D-13 1.40D-08. 3 vectors produced by pass 84 Test12= 3.17D-13 1.39D-09 XBig12= 4.55D-14 7.58D-09. 3 vectors produced by pass 85 Test12= 3.17D-13 1.39D-09 XBig12= 5.19D-14 9.74D-09. 3 vectors produced by pass 86 Test12= 3.17D-13 1.39D-09 XBig12= 6.19D-14 1.10D-08. 3 vectors produced by pass 87 Test12= 3.17D-13 1.39D-09 XBig12= 1.12D-13 2.09D-08. 3 vectors produced by pass 88 Test12= 3.17D-13 1.39D-09 XBig12= 3.98D-14 7.14D-09. 3 vectors produced by pass 89 Test12= 3.17D-13 1.39D-09 XBig12= 1.11D-13 1.58D-08. 3 vectors produced by pass 90 Test12= 3.17D-13 1.39D-09 XBig12= 5.02D-14 9.96D-09. 3 vectors produced by pass 91 Test12= 3.17D-13 1.39D-09 XBig12= 1.75D-13 2.04D-08. 3 vectors produced by pass 92 Test12= 3.17D-13 1.39D-09 XBig12= 8.70D-14 1.15D-08. 3 vectors produced by pass 93 Test12= 3.17D-13 1.39D-09 XBig12= 1.58D-13 1.59D-08. 3 vectors produced by pass 94 Test12= 3.17D-13 1.39D-09 XBig12= 2.72D-14 6.62D-09. 3 vectors produced by pass 95 Test12= 3.17D-13 1.39D-09 XBig12= 1.48D-13 1.89D-08. 3 vectors produced by pass 96 Test12= 3.17D-13 1.39D-09 XBig12= 4.51D-14 1.03D-08. 3 vectors produced by pass 97 Test12= 3.17D-13 1.39D-09 XBig12= 8.11D-14 1.28D-08. 3 vectors produced by pass 98 Test12= 3.17D-13 1.39D-09 XBig12= 6.87D-14 1.08D-08. 3 vectors produced by pass 99 Test12= 3.17D-13 1.39D-09 XBig12= 1.17D-13 1.17D-08. 3 vectors produced by pass100 Test12= 3.17D-13 1.39D-09 XBig12= 1.33D-13 1.53D-08. 3 vectors produced by pass101 Test12= 3.17D-13 1.39D-09 XBig12= 1.97D-13 1.96D-08. 2 vectors produced by pass102 Test12= 3.17D-13 1.39D-09 XBig12= 4.07D-14 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 926 with 72 vectors. Isotropic polarizability for W= 0.000000 452.20 Bohr**3. 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0.95237 0.96007 0.96695 0.96697 0.98312 0.98487 0.98488 1.00419 1.00421 1.00853 1.00854 1.01112 1.01169 1.01175 1.02288 1.02293 1.03656 1.03658 1.04205 1.04206 1.04426 1.04510 1.04512 1.05381 1.05383 1.06420 1.06421 1.07375 1.07872 1.07874 1.07993 1.07995 1.09101 1.09518 1.09520 1.09662 1.10495 1.10498 1.10549 1.10593 1.10596 1.12764 1.12766 1.13167 1.13455 1.13458 1.16233 1.16234 1.16436 1.17893 1.17899 1.18603 1.18607 1.20417 1.20866 1.21199 1.21202 1.21942 1.22126 1.22129 1.22279 1.22281 1.24603 1.25710 1.25715 1.25827 1.25828 1.26691 1.26695 1.28178 1.28185 1.28788 1.30150 1.30152 1.30415 1.30418 1.31746 1.31748 1.31813 1.35270 1.35278 1.35463 1.35468 1.37607 1.37885 1.37889 1.38404 1.38406 1.38741 1.39295 1.40584 1.40589 1.41341 1.41349 1.43913 1.43915 1.44294 1.44840 1.44847 1.45223 1.45225 1.47190 1.47192 1.47198 1.47203 1.47941 1.49104 1.49108 1.50572 1.50574 1.51089 1.51092 1.51992 1.52805 1.53191 1.53193 1.54450 1.54455 1.55929 1.57229 1.57233 1.57680 1.60379 1.60568 1.60569 1.61286 1.61291 1.62425 1.62429 1.64634 1.64639 1.64934 1.66049 1.66056 1.66339 1.66342 1.67240 1.67243 1.68465 1.68469 1.68901 1.68903 1.69067 1.69070 1.69119 1.69517 1.69520 1.69857 1.69866 1.70524 1.71143 1.71144 1.71506 1.72441 1.72447 1.73301 1.74431 1.74431 1.74978 1.75259 1.75443 1.75446 1.76017 1.76952 1.76956 1.77165 1.77168 1.77515 1.77820 1.77828 1.79052 1.79056 1.79221 1.79225 1.80479 1.80483 1.80603 1.82494 1.82498 1.83445 1.83457 1.83490 1.84069 1.84073 1.84295 1.84299 1.84454 1.85780 1.85792 1.86319 1.86321 1.87201 1.87202 1.88402 1.89273 1.93338 1.93341 1.93676 1.94384 1.94390 1.94541 1.94551 1.95185 1.95414 1.95423 1.96053 1.96059 1.96087 1.96089 1.96771 1.98195 1.98197 2.01623 2.01627 2.04684 2.06830 2.06832 2.07115 2.07117 2.10040 2.10042 2.12002 2.12008 2.16285 2.16287 2.16513 2.19698 2.19703 2.20417 2.20418 2.20713 2.21850 2.23119 2.23124 2.24513 2.24513 2.30639 2.31814 2.31823 2.32130 2.32131 2.34228 2.34237 2.34336 2.35145 2.37730 2.37734 2.37827 2.37829 2.38261 2.42420 2.42421 2.45719 2.47808 2.47815 2.49162 2.50782 2.50789 2.52935 2.52938 2.53833 2.53834 2.55771 2.56299 2.56299 2.59648 2.61628 2.61629 2.63830 2.64223 2.64232 2.65819 2.66526 2.66535 2.68989 2.68990 2.69735 2.69736 2.69802 2.70083 2.70085 2.72580 2.72585 2.75455 2.75460 2.79391 2.79393 2.80263 2.80270 2.82448 2.85252 2.85370 2.85375 2.86559 2.86562 2.88070 2.88080 2.88817 2.88818 2.91338 2.92987 2.95042 2.95044 2.96771 2.96780 2.97739 2.97744 3.00782 3.01509 3.01511 3.01974 3.02763 3.02764 3.03221 3.07278 3.07286 3.11969 3.12312 3.12319 3.15266 3.15276 3.18336 3.18614 3.18617 3.19524 3.19531 3.22033 3.22358 3.22359 3.24446 3.24732 3.24736 3.25423 3.25427 3.26196 3.26198 3.27067 3.27155 3.27158 3.27650 3.27652 3.27844 3.27846 3.28108 3.28494 3.28498 3.29193 3.29195 3.29303 3.29303 3.29861 3.29863 3.30509 3.31533 3.31534 3.33071 3.34189 3.34194 3.34923 3.34926 3.35315 3.35688 3.35693 3.36221 3.36226 3.37212 3.37214 3.37319 3.38942 3.40059 3.40063 3.40441 3.40559 3.40564 3.42371 3.42377 3.43360 3.43365 3.44179 3.44181 3.44496 3.45341 3.45342 3.46974 3.46977 3.50652 3.50941 3.50944 3.53563 3.53572 3.55253 3.55685 3.55686 3.56332 3.57267 3.57274 3.57722 3.57724 3.58012 3.58862 3.58868 3.59839 3.59844 3.60660 3.60667 3.61932 3.61939 3.62721 3.64354 3.66214 3.66219 3.67415 3.67424 3.67994 3.67997 3.68135 3.68142 3.68715 3.70550 3.71623 3.71630 3.76011 3.76014 3.76036 3.76038 3.80721 3.83911 3.87895 3.93822 3.93828 3.94268 3.94272 3.95919 3.95925 4.04233 4.04234 4.09608 4.12584 4.12596 4.31922 4.31940 4.36348 4.49672 4.49674 4.78038 4.83788 4.83803 4.87928 4.87941 4.88586 4.88593 4.89929 5.03774 5.03784 5.06838 5.06840 5.16004 5.77034 14.80942 14.84264 14.84277 14.87512 14.87530 14.91713 14.91728 14.94550 14.94556 14.95390 15.08806 23.75155 34.64888 34.64890 34.66803 34.66808 34.68677 34.69941 34.69942 34.70730 34.70731 34.71634 34.75456 34.76146 34.76150 34.76991 34.76994 34.77761 34.77763 34.77967 34.77975 34.87960 34.97308 34.97313 34.99958 34.99972 35.01182 35.03590 35.04147 35.04167 35.06894 35.06897 43.14691 43.17041 43.17050 43.20154 43.20161 43.21266 43.21272 43.21954 43.25549 43.25557 117.73234 117.73682 117.73684 117.74560 117.74562 117.75236 117.75238 117.75285 117.76209 117.76211 2-A. 0.4233 0.906 -5.0E-4 -0.486 0.2276 0.8438 0.7646 -0.3569 0.5367 -0.0151 -0.0113 0.0264 -2.582 -1.937 4.518 -0.921 -0.691 1.612 -0.861 -0.646 1.507 1 B 11 0.1751 0.9845 -2.0E-4 0.9845 -0.1751 -0.0 0.0 2.0E-4 1.0 -0.1793 -0.1793 0.3586 -30.703 -30.702 61.405 -10.955 -10.955 21.911 -10.241 -10.241 20.482 2 B 11 -0.1905 0.9817 -4.0E-4 0.5267 0.1025 0.8439 0.8284 0.1605 -0.5366 -0.0151 -0.0113 0.0264 -2.582 -1.936 4.518 -0.921 -0.691 1.612 -0.861 -0.646 1.507 3 B 11 0.938 0.1763 -0.2984 -0.1852 0.9827 -0.0015 0.293 0.0567 0.9544 -0.0046 -0.0043 0.0089 -0.781 -0.743 1.524 -0.279 -0.265 0.544 -0.261 -0.248 0.508 4 B 11 0.1175 0.9471 -0.2985 0.9924 -0.123 3.0E-4 0.0364 0.2963 0.9544 -0.0046 -0.0043 0.0089 -0.781 -0.742 1.523 -0.279 -0.265 0.543 -0.26 -0.248 0.508 5 B 11 0.8749 0.4844 -1.0E-4 0.2598 -0.4692 0.844 -0.4088 0.7384 0.5363 -0.0151 -0.0113 0.0264 -2.582 -1.936 4.517 -0.921 -0.691 1.612 -0.861 -0.646 1.507 6 B 11 0.9925 -0.1224 -0.0 0.0657 0.5326 0.8438 0.1033 0.8375 -0.5366 -0.0151 -0.0113 0.0264 -2.582 -1.937 4.518 -0.921 -0.691 1.612 -0.861 -0.646 1.507 7 B 11 -0.4656 0.8333 0.2982 0.8731 0.4875 9.0E-4 0.1446 -0.2607 0.9545 -0.0046 -0.0043 0.0089 -0.781 -0.743 1.524 -0.279 -0.265 0.544 -0.261 -0.248 0.508 8 B 11 0.6515 0.6975 0.2984 0.7308 -0.6826 0.0 -0.2037 -0.218 0.9544 -0.0046 -0.0043 0.0089 -0.781 -0.742 1.523 -0.279 -0.265 0.544 -0.261 -0.248 0.508 9 B 11 0.8646 -0.4043 0.2983 0.4236 0.9058 -1.0E-4 -0.2701 0.1265 0.9545 -0.0046 -0.0043 0.0089 -0.781 -0.742 1.523 -0.279 -0.265 0.543 -0.26 -0.248 0.508 10 B 11 0.7309 -0.6824 3.0E-4 -0.3663 -0.3919 0.844 0.5758 0.617 0.5364 -0.0151 -0.0113 0.0264 -2.581 -1.936 4.517 -0.921 -0.691 1.612 -0.861 -0.646 1.507 11 B 11 0.4235 0.9059 0.009 -0.0035 -0.0084 1.0 0.9059 -0.4235 -4.0E-4 -0.0077 -0.0077 0.0155 -0.832 -0.829 1.661 -0.297 -0.296 0.593 -0.277 -0.277 0.554 12 I 127 -0.1905 0.9811 0.0334 0.006 -0.0328 0.9994 0.9817 0.1906 3.0E-4 -0.0077 -0.0077 0.0155 -0.831 -0.829 1.661 -0.297 -0.296 0.593 -0.277 -0.277 0.554 13 I 127 0.7545 0.0149 -0.6562 -0.0936 0.992 -0.0851 0.6496 0.1257 0.7498 -0.0024 -0.0024 0.0049 -0.262 -0.261 0.523 -0.093 -0.093 0.187 -0.087 -0.087 0.174 14 I 127 0.2392 0.7175 -0.6542 0.9676 -0.2324 0.0989 0.081 0.6566 0.7498 -0.0024 -0.0024 0.0049 -0.262 -0.261 0.523 -0.093 -0.093 0.187 -0.087 -0.087 0.174 15 I 127 0.8748 0.4842 0.0157 -0.014 -0.0072 0.9999 -0.4843 0.8749 -5.0E-4 -0.0077 -0.0077 0.0155 -0.832 -0.829 1.661 -0.297 -0.296 0.593 -0.278 -0.277 0.554 16 I 127 0.9923 -0.1225 -0.017 0.0168 -0.0024 0.9999 0.1226 0.9925 3.0E-4 -0.0077 -0.0077 0.0155 -0.832 -0.83 1.663 -0.297 -0.296 0.593 -0.278 -0.277 0.555 17 I 127 -0.3614 0.6572 0.6615 0.8756 0.4829 -0.0015 0.3204 -0.5787 0.75 -0.0024 -0.0024 0.0049 -0.262 -0.261 0.523 -0.093 -0.093 0.187 -0.087 -0.087 0.174 18 I 127 0.4478 0.6042 0.6591 0.7718 -0.6334 0.0563 -0.4515 -0.4835 0.7499 -0.0024 -0.0024 0.0049 -0.262 -0.261 0.523 -0.093 -0.093 0.187 -0.087 -0.087 0.174 19 I 127 0.737 -0.1724 0.6535 0.3122 0.9444 -0.1029 -0.5994 0.2799 0.7499 -0.0024 -0.0024 0.0049 -0.262 -0.261 0.523 -0.093 -0.093 0.187 -0.087 -0.087 0.174 20 I 127 0.7303 -0.6821 0.037 -0.0266 0.0257 0.9993 0.6826 0.7308 -6.0E-4 -0.0077 -0.0077 0.0154 -0.832 -0.829 1.661 -0.297 -0.296 0.593 -0.277 -0.277 0.554 21 I 127 0.8351 -0.5502 1.0E-4 0.5502 0.8351 -5.0E-4 2.0E-4 4.0E-4 1.0 -0.0045 -0.0045 0.0089 -0.599 -0.598 1.197 -0.214 -0.214 0.427 -0.2 -0.2 0.399 22 C 13 -3.3921 -2.3704 0.0005 0.0005 0.0005 1.6171 47.1608 47.3113 51.7239 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1593 47.3062 51.7236 53.8400 54.1716 59.6316 60.1583 61.0527 66.0295 66.3632 69.4759 69.6502 79.1021 79.5689 80.8082 81.1037 85.9017 146.6399 146.7543 147.3951 147.4870 148.4677 154.0082 154.1364 312.1767 316.6737 317.0179 360.0453 375.4912 376.1556 557.7923 558.5962 579.6304 592.3817 592.6532 597.3249 682.3420 682.9137 700.9577 701.5373 738.6388 738.9090 753.8831 754.0357 786.7336 821.0065 821.0984 827.2881 827.7535 851.7965 852.8019 894.2999 922.6408 923.2213 929.5510 930.1685 943.1955 955.7355 956.5421 965.0554 1127.5088 1128.9018 3221.5247 125.8100 125.8029 126.0267 126.6070 126.6495 126.4780 126.5142 125.6394 123.8218 123.7514 126.7101 126.7781 124.9269 122.5067 70.5785 72.5409 51.2343 101.6801 101.6492 106.5988 106.5715 112.0211 114.3650 114.3793 12.5754 8.4329 8.4577 11.1838 11.6492 11.6393 11.0332 11.0333 9.6323 8.6642 8.6705 11.0114 11.1330 11.1333 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0.675335 21 0.196385e+01 0.293109 0.674908 22 0.195496e+01 0.291137 0.670367 23 0.190691e+01 0.280331 0.645486 24 0.190584e+01 0.280087 0.644925 25 0.128484e+01 0.108849 0.250633 26 0.127703e+01 0.106201 0.244537 27 0.127644e+01 0.106001 0.244077 28 0.121354e+01 0.084055 0.193544 29 0.119521e+01 0.077444 0.178322 30 0.119446e+01 0.077173 0.177697 31 0.107269e+01 0.030474 0.070169 32 0.107239e+01 0.030352 0.069888 33 0.106495e+01 0.027328 0.062925 34 0.106084e+01 0.025648 0.059056 35 0.106075e+01 0.025613 0.058977 36 0.105932e+01 0.025026 0.057623 0.200000e+01 0.301030 0.693147 0.206582e+10 9.315093 21.448795 0.108931e+09 8.037153 18.506228 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0022 2.6524 2.6524 -372.8970 -372.8970 -360.1917 0.0014 -0.0006 -0.0017 -4.2351 -4.2351 8.4702 0.0014 -0.0006 -0.0017 0.0022 -0.0519 34.4613 0.0175 -0.0309 14.3655 -0.0162 -0.0010 14.3675 -0.0046 -10381.0007 -10379.9596 -6186.5485 0.0677 0.1113 0.0115 -0.0583 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