Gaussian 16 GINC-PAULA09 MY119NOKO Title ES64L-G16RevC.02 31-Oct-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 156 157 886 (5D, 7F) def2TZVPP 63 63 C1[X(CHB11I10)] C1[X(CHB11I10)] UB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj 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:-1.5055,-.1111,-1.0541;-.0002,.0004,-1.9123;1.1523,.9751,-1.0544;-1.162,-.9829,.4632;.5758,-1.4088,.463;1.2832,-.7945,-1.0546;-.5711,1.3977,-1.054;-1.294,.8014,.4634;.3622,1.4784,.4635;1.5178,.1124,.4631;-.3593,-1.466,-1.0546;-3.4358,-.2538,-2.0816;2.6302,2.2252,-2.0817;-2.6518,-2.2435,1.4324;1.3141,-3.2154,1.4321;2.9289,-1.8136,-2.0819;-1.3034,3.1893,-2.0816;-2.9531,1.8287,1.4329;.8269,3.3735,1.433;3.464,.256,1.4323;-.8202,-3.3459,-2.082;0,0,1.3942;.0002,-.0003,2.4642; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/254162/Gau-240096.inp" -scrdir="/work/users/my119noko/254162/" Mem=198GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/HCB11I10_rad.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 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=-5,124=41/1,2,3 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=-5,124=41/1,2,3 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 1.7363 1.7834 1.7747 1.7834 1.7746 2.1914 1.7362 1.7363 1.7364 1.7363 1.7744 1.7745 1.7837 1.7834 2.1914 1.7892 1.7892 1.7836 2.179 1.7841 1.7835 1.7893 1.7834 2.179 1.7843 1.7836 1.7745 2.1914 1.7834 1.7833 2.1913 1.7892 2.1789 1.7841 1.7892 2.1789 1.7841 2.1789 1.7842 2.1914 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 106.5544 106.5525 122.4205 108.3068 122.4647 108.0013 121.2751 108.3162 122.4619 121.2733 111.5543 111.5497 111.5513 111.5488 111.5569 106.5468 106.5549 122.4359 108.0089 108.3106 121.2753 108.3019 121.2801 122.4566 122.4532 107.6572 121.9739 107.465 108.0038 121.7628 107.6608 121.7674 121.9694 107.4671 122.1386 107.6604 107.9943 121.7627 121.979 107.4651 107.6584 121.7676 121.9755 107.4674 122.1323 106.5472 106.5436 122.4414 108.31 108.0021 121.2804 122.4524 108.3089 122.4558 121.2774 107.9896 108.3055 121.2725 106.5445 106.5554 122.4126 108.3155 121.2763 122.4717 122.4738 107.6626 121.9751 107.4646 107.6649 108.0015 121.7618 121.9758 107.4628 121.7641 122.1342 107.653 121.9787 107.4596 107.6564 121.9797 107.4685 107.9997 121.7725 121.7582 122.1329 107.6545 121.9841 107.4691 108.0007 121.7545 107.6644 121.9722 107.4661 121.7703 122.1306 108.3017 107.998 121.2814 106.5421 106.5494 122.4373 108.3067 122.4582 122.4577 121.2809 108.4518 108.4489 121.4503 108.4479 108.4523 121.4394 108.4484 121.4661 121.4604 121.4476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -64.8762 1.7776 -1.766 64.8878 146.6746 -146.6716 -1.0513 -149.2558 62.115 -63.46 148.3355 -0.2936 147.3806 -0.8238 -149.453 63.6853 0.0 -149.6092 0.0049 -63.6804 146.7104 -146.7175 149.5971 -0.0121 1.0425 149.2604 -62.1181 63.4503 -148.3318 0.2897 -147.3819 0.836 149.4575 63.6757 0.0013 -146.7398 0.0038 -63.6706 149.5883 -149.6012 146.7245 -0.0167 1.7656 64.8688 -146.6793 -64.8931 -1.7899 146.662 -1.7753 -64.8824 146.6708 64.8843 1.7772 -146.6696 -64.892 -1.7826 146.674 1.7615 64.8709 -146.6725 64.8902 1.7866 -146.6673 -1.7658 -64.8694 146.6767 -63.6638 0.0101 146.7497 0.0009 63.6748 -149.5856 149.5884 -146.7377 0.0019 -0.0093 63.6578 -146.7133 -63.6901 -0.023 149.606 146.7366 -149.5963 0.0327 -1.0418 -149.2662 62.1175 -63.4523 148.3233 -0.293 147.3951 -0.8294 -149.4457 1.0596 149.2592 -62.1038 63.4732 -148.3272 0.3097 -147.3855 0.8141 149.4511 0.0035 63.2557 -148.2975 -63.2479 0.0043 148.4511 148.2892 -148.4586 -0.0118 63.2413 -0.0074 -148.4579 -0.0071 -63.2559 148.2937 -148.2975 148.4537 0.0033 1.0466 63.4521 -147.3878 149.2592 -148.3352 0.8249 -62.1151 0.2904 149.4505 0.4769 -63.3449 148.5813 63.3498 -0.4721 -148.5458 -148.0893 148.0889 0.0151 1.0456 63.4486 -147.3962 149.2634 -148.3335 0.8216 -62.1114 0.2916 149.4467 -63.2618 0.0004 148.4502 -0.0052 63.257 -148.2932 148.2933 -148.4445 0.0053 -63.4538 -1.0511 147.3948 148.3276 -149.2697 -0.8238 -0.2958 62.1069 -149.4472 63.3466 -0.4745 -148.562 0.4766 -63.3445 148.5679 -148.0869 148.092 0.0045 -1.0439 -149.2728 62.1149 -63.45 148.3211 -0.2912 147.3973 -0.8317 -149.4439 -0.0071 -63.6722 146.7343 63.6657 0.0005 -149.5929 -146.7479 149.587 -0.0065 -1.0351 -149.2536 62.1268 -63.4346 148.3468 -0.2728 147.3758 -0.8427 -149.4623 63.4572 -148.3395 0.2937 1.0572 149.2605 -62.1063 -147.3756 0.8278 149.461 -0.0005 -63.2437 148.3033 63.2509 0.0077 -148.4453 -148.2995 148.4573 0.0043 -0.4742 63.3463 -148.5554 -63.3546 0.466 148.5643 148.0864 -148.0931 0.0052 -63.258 -0.0083 148.2983 -0.005 63.2447 -148.4487 148.4534 -148.2968 0.0097 -63.345 0.475 148.5545 -0.477 63.3429 -148.5775 148.0977 -148.0824 -0.0028 63.3398 -0.48 -148.5854 0.4724 -63.3475 148.5472 -148.0793 148.1009 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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0.00011 -0.00009 0.00015 0.00004 -0.00019 -0.00010 -0.00007 -0.00009 0.00001 0.00003 0.00012 0.00021 0.00023 -0.00012 -0.00013 0.00024 -0.00001 -0.00002 0.00036 -0.00030 -0.00031 0.00006 -0.00027 -0.00015 -0.00013 -0.00016 -0.00004 -0.00002 0.00009 0.00021 0.00023 -0.00004 -0.00003 -0.00006 0.00002 0.00004 0.00000 -0.00027 -0.00026 -0.00029 -0.00008 -0.00022 -0.00004 -0.00001 -0.00015 0.00003 -0.00006 -0.00020 -0.00002 0.00008 -0.00009 -0.00003 0.00014 -0.00003 0.00002 0.00006 -0.00011 -0.00006 0.00004 0.00011 -0.00001 0.00014 0.00020 0.00009 -0.00000 0.00007 -0.00005 0.00013 -0.00014 -0.00002 0.00013 -0.00014 -0.00002 0.00017 -0.00009 0.00002 -0.00012 0.00007 -0.00001 -0.00005 0.00014 0.00006 -0.00005 0.00014 0.00006 3.28784 3.36024 3.37303 3.36048 3.37313 4.10088 3.28791 3.28798 3.28796 3.28787 3.37322 3.37318 3.36039 3.36036 4.10065 3.38116 3.38115 3.36022 4.07725 3.23265 3.36031 3.38122 3.36044 4.07717 3.23210 3.36014 3.37307 4.10082 3.36030 3.36014 4.10095 3.38128 4.07726 3.23218 3.38129 4.07718 3.23239 4.07712 3.23244 4.10079 2.03531 1.84801 1.84800 2.17056 1.88823 2.12022 1.88496 2.12521 1.88817 2.12025 2.12524 1.95822 1.95815 1.95822 1.95810 1.95812 1.84796 1.84795 2.17060 1.88489 1.88815 2.12526 1.88815 2.12530 2.12025 2.12023 1.88497 2.18975 1.81361 1.88483 2.09809 1.88499 2.09808 2.18974 1.81360 2.12463 1.88491 1.88511 2.09797 2.18984 1.81367 1.88490 2.09807 2.18978 1.81372 2.12446 1.84799 1.84802 2.17055 1.88827 1.88497 2.12513 2.12029 1.88835 2.12016 2.12521 1.88500 1.88838 2.12515 1.84803 1.84804 2.17046 1.88832 2.12510 2.12031 2.12023 1.88486 2.18983 1.81369 1.88487 1.88507 2.09803 2.18984 1.81361 2.09805 2.12449 1.88497 2.18981 1.81366 1.88492 2.18982 1.81360 1.88490 2.09804 2.09808 2.12451 1.88497 2.18984 1.81365 1.88487 2.09806 1.88495 2.18988 1.81361 2.09802 2.12444 1.88818 1.88496 2.12523 1.84800 1.84798 2.17055 1.88826 2.12023 2.12028 2.12519 2.01788 2.01788 2.04470 2.01792 2.01795 2.04460 2.01796 2.04462 2.04461 2.04459 -1.13772 0.03666 -0.03684 1.13754 2.55434 -2.55447 -0.02138 -2.67028 1.04168 -1.10533 2.52896 -0.04227 2.58931 -0.05958 -2.63081 1.10560 0.00006 -2.58677 0.00017 -1.10536 2.59099 -2.59095 2.58670 -0.00013 0.02168 2.67043 -1.04155 1.10557 -2.52886 0.04234 -2.58906 0.05969 2.63089 1.10538 -0.00004 -2.59109 -0.00003 -1.10545 2.58668 -2.58669 2.59108 0.00002 0.03676 1.13767 -2.55441 -1.13763 -0.03672 2.55439 -0.03677 -1.13772 2.55445 1.13752 0.03656 -2.55445 -1.13756 -0.03657 2.55446 0.03673 1.13772 -2.55444 1.13772 0.03683 -2.55435 -0.03663 -1.13752 2.55448 -1.10529 0.00022 2.59118 0.00004 1.10555 -2.58668 2.58668 -2.59099 -0.00003 -0.00024 1.10531 -2.59108 -1.10557 -0.00001 2.58678 2.59095 -2.58668 0.00011 -0.02147 -2.67037 1.04165 -1.10536 2.52893 -0.04223 2.58927 -0.05963 -2.63079 0.02143 2.67045 -1.04168 1.10531 -2.52885 0.04221 -2.58927 0.05975 2.63081 -0.00018 1.10308 -2.67957 -1.10355 -0.00029 2.50025 2.67933 -2.50060 -0.00005 1.10351 0.00028 -2.50025 0.00015 -1.10308 2.67958 -2.67937 2.50059 0.00007 0.02139 1.10534 -2.58929 2.67029 -2.52895 0.05961 -1.04171 0.04224 2.63080 0.07535 -1.16221 2.59818 1.16224 -0.07532 -2.59812 -2.52282 2.52281 0.00001 0.02167 1.10555 -2.58908 2.67036 -2.52896 0.05960 -1.04169 0.04218 2.63074 -1.10310 0.00019 2.50041 0.00018 1.10347 -2.67950 2.67959 -2.50030 -0.00008 -1.10558 -0.02171 2.58902 2.52884 -2.67048 -0.05975 -0.04229 1.04158 -2.63088 1.16234 -0.07531 -2.59809 0.07550 -1.16215 2.59825 -2.52266 2.52288 0.00010 -0.02144 -2.67039 1.04174 -1.10534 2.52889 -0.04217 2.58917 -0.05978 -2.63083 -0.00011 -1.10555 2.59096 1.10539 -0.00005 -2.58672 -2.59105 2.58670 0.00003 -0.02163 -2.67038 1.04171 -1.10553 2.52890 -0.04219 2.58903 -0.05972 -2.63082 1.10537 -2.52891 0.04217 0.02145 2.67036 -1.04175 -2.58911 0.05980 2.63087 -0.00013 -1.10341 2.67943 1.10313 -0.00016 -2.50050 -2.67955 2.50035 0.00001 -0.07552 1.16211 -2.59826 -1.16233 0.07530 2.59812 2.52272 -2.52284 -0.00003 -1.10332 -0.00001 2.67963 -0.00002 1.10329 -2.50026 2.50031 -2.67957 0.00007 -1.16221 0.07533 2.59811 -0.07531 1.16223 -2.59817 2.52280 -2.52285 -0.00007 1.16221 -0.07531 -2.59814 0.07529 -1.16224 2.59813 -2.52285 2.52281 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.000817 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.528541e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 1 1 2 2 2 2 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 23 105.8915 105.8927 124.3401 108.19 121.4893 108.0014 121.7615 108.1904 121.4882 121.7621 112.1846 112.1821 112.184 112.1786 112.178 105.8873 105.8879 124.3451 107.9972 108.1885 121.7631 108.1875 121.7664 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 108.009 120.2052 125.4692 103.9091 107.9969 120.2111 125.4662 103.9081 121.7296 105.8884 105.8872 124.3431 108.1893 108.0006 121.7593 121.4928 108.1961 121.487 121.7617 108.0019 108.2005 121.759 105.8918 105.8942 124.3354 108.2021 121.7529 121.4917 121.488 107.9936 125.4677 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 108.0007 120.2074 120.2147 121.735 108.0018 125.4691 103.905 107.9938 120.2116 108.0026 125.4737 103.9023 120.2046 121.7283 108.1893 107.9988 121.762 105.8891 105.8863 124.3411 108.1963 121.4892 121.4939 121.7587 115.6284 115.6265 117.1431 115.6293 115.6305 117.14 115.63 117.1407 117.1409 117.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -65.1853 2.0909 -2.0967 65.1795 146.359 -146.3649 -1.2182 -152.9919 59.6858 -63.3297 144.8967 -2.4257 148.3461 -3.4276 -150.7499 63.3479 0.0041 -148.2279 0.0144 -63.3294 148.4387 -148.4315 148.2247 -0.0072 1.2313 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 65.1715 2.0823 -146.3661 -65.1832 -2.0865 146.3635 2.0853 65.1819 -146.3681 65.1858 2.0964 -146.3612 -2.0843 -65.1737 146.3687 -63.3287 0.0083 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 1.2197 153.0042 -59.6863 63.3288 -144.8867 2.4227 -148.3448 3.4397 150.7491 -0.0131 63.1957 -153.5325 -63.2242 -0.0154 143.2564 153.515 -143.2761 -0.0043 63.2135 0.0098 -143.2617 0.0016 -63.2022 153.5264 -153.5243 143.2719 0.0005 1.2215 63.3301 -148.3406 152.9927 -144.8987 3.4306 -59.688 2.4206 150.7499 4.3247 -66.5936 148.8647 66.6006 -4.3177 -148.8594 -144.5393 144.5423 0.0007 1.239 63.3441 -148.3316 152.9994 -144.8956 3.4287 -59.6816 2.4234 150.7477 -63.1976 0.0151 143.2624 0.01 63.2228 -153.5299 153.5331 -143.2541 -0.0068 -63.3392 -1.2357 148.3291 144.8935 -153.003 -3.4382 -2.4192 59.6844 -150.7508 66.601 -4.3244 -148.8629 4.3265 -66.5989 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 -0.0018 -148.2285 -148.4386 148.2249 -0.0018 -1.224 -152.9927 59.6929 -63.3332 144.8981 -2.4163 148.3352 -3.4335 -150.7479 63.3354 -144.894 2.4195 1.2278 152.9985 -59.6881 -148.3296 3.4411 150.7546 -0.0027 -63.2085 153.5222 63.2053 -0.0004 -143.2698 -153.5233 143.271 0.0016 -4.3315 66.5893 -148.8673 -66.6042 4.3166 148.86 144.5376 -144.5417 0.0017 -63.2178 -0.0066 153.5319 -0.0091 63.2021 -143.2594 143.2571 -153.5317 0.0068 -66.5972 4.3239 148.862 -4.3222 66.5989 -148.863 144.5356 -144.5433 -0.0052 66.5966 -4.3194 -148.8619 4.3166 -66.5994 148.8582 -144.5456 144.5384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-1.5055,-.1111,-1.0541;-.0002,.0004,-1.9123;1.1523,.9751,-1.0544;-1.162,-.9829,.4632;.5758,-1.4088,.463;1.2832,-.7945,-1.0546;-.5711,1.3977,-1.054;-1.294,.8014,.4634;.3622,1.4784,.4635;1.5178,.1124,.4631;-.3593,-1.4659,-1.0546;-3.4358,-.2538,-2.0816;2.6302,2.2252,-2.0817;-2.6518,-2.2435,1.4323;1.3141,-3.2154,1.4321;2.9289,-1.8136,-2.0819;-1.3034,3.1893,-2.0816;-2.9531,1.8287,1.4329;.8269,3.3735,1.433;3.464,.256,1.4323;-.8201,-3.3459,-2.082;0,0,1.3942;.0002,-.0003,2.4642; 0.000000 1.736256 0.000000 2.871195 1.736167 0.000000 1.783360 2.821245 3.390113 0.000000 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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 -3290.9039441 0.753702 0. 0.75001 1.246E-9 5.764E-5 -3.2682343,-3.270801,6.5390353,0.0009269,-0.0012339,0.0005437 C01 [X(C1H1B11I10)] 0.0000311 0.0003744 1.0108322 -0.000055323 -0.000011380 -0.000067880 0.000004137 -0.000013325 0.000240713 0.000031867 0.000011100 -0.000071591 0.000095100 0.000079764 -0.000025225 -0.000037518 0.000057892 0.000000748 0.000002327 0.000011252 -0.000032879 -0.000045681 0.000051201 -0.000105764 0.000194776 -0.000103777 -0.000033857 -0.000043835 -0.000143321 -0.000069680 -0.000113262 -0.000020653 0.000032809 -0.000000844 -0.000039170 -0.000104411 -0.000019017 -0.000002717 0.000024467 0.000016135 0.000019143 0.000016712 -0.000000447 -0.000004188 0.000010261 -0.000006713 0.000023389 -0.000011864 0.000002830 0.000002714 0.000028281 -0.000005316 -0.000000705 0.000031759 -0.000036040 0.000019815 0.000045449 0.000017806 0.000033791 0.000035785 -0.000002800 -0.000008404 0.000000160 0.000008430 0.000032020 0.000051048 -0.000011189 0.000005066 0.000011279 0.000004576 0.000000492 -0.000006321 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:-1.5144,-.1118,-1.0829;-.0002,.0003,-1.9327;1.1592,.981,-1.0829;-1.1622,-.9831,.4266;.5759,-1.4089,.4266;1.2909,-.7994,-1.0831;-.5745,1.4058,-1.0825;-1.2942,.8014,.427;.3623,1.4785,.4269;1.5182,.1123,.4265;-.3616,-1.4747,-1.083;-3.4525,-.2549,-2.0485;2.6428,2.2361,-2.0485;-2.5723,-2.1762,1.5416;1.2746,-3.1187,1.5418;2.943,-1.8225,-2.049;-1.3097,3.2049,-2.0481;-2.8643,1.7737,1.5423;.8019,3.2722,1.5422;3.3601,.2486,1.5417;-.8242,-3.3622,-2.049;.0001,0,1.2071;.0002,-.0002,2.2842; Gaussian 16 GINC-PAULA09 MY119NOKO Title ES64L-G16RevC.02 63 C1[X(CHB11I10)] UB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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:-1.5144,-.1118,-1.0829;-.0002,.0003,-1.9327;1.1592,.981,-1.0829;-1.1622,-.9831,.4266;.5759,-1.4089,.4266;1.2909,-.7994,-1.0831;-.5745,1.4058,-1.0825;-1.2942,.8014,.427;.3623,1.4785,.4269;1.5182,.1123,.4265;-.3616,-1.4747,-1.083;-3.4525,-.2549,-2.0485;2.6428,2.2361,-2.0485;-2.5723,-2.1762,1.5416;1.2746,-3.1187,1.5418;2.943,-1.8225,-2.049;-1.3097,3.2049,-2.0481;-2.8643,1.7737,1.5423;.8019,3.2722,1.5422;3.3601,.2486,1.5417;-.8242,-3.3622,-2.049;.0001,0,1.2071;.0002,-.0002,2.2842; 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 1.7401 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 105.8915 105.8927 124.3401 108.19 121.4893 108.0014 121.7615 108.1904 121.4882 121.7621 112.1846 112.1821 112.184 112.1786 112.178 105.8873 105.8879 124.3451 107.9972 108.1885 121.7631 108.1875 121.7664 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 108.009 120.2052 125.4692 103.9091 107.9969 120.2111 125.4662 103.9081 121.7296 105.8884 105.8872 124.3431 108.1893 108.0006 121.7593 121.4928 108.1961 121.487 121.7617 108.0019 108.2005 121.759 105.8918 105.8942 124.3354 108.2021 121.7529 121.4917 121.488 107.9936 125.4677 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 108.0007 120.2074 120.2147 121.735 108.0018 125.4691 103.905 107.9938 120.2116 108.0026 125.4737 103.9023 120.2046 121.7283 108.1893 107.9988 121.762 105.8891 105.8863 124.3411 108.1963 121.4892 121.4939 121.7587 115.6284 115.6265 117.1431 115.6293 115.6305 117.14 115.63 117.1407 117.1409 117.1434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -65.1853 2.0909 -2.0967 65.1795 146.359 -146.3649 -1.2182 -152.9919 59.6858 -63.3297 144.8967 -2.4257 148.3461 -3.4276 -150.7499 63.3479 0.0041 -148.2279 0.0144 -63.3294 148.4387 -148.4315 148.2247 -0.0072 1.2313 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 65.1715 2.0823 -146.3661 -65.1832 -2.0865 146.3635 2.0853 65.1819 -146.3681 65.1858 2.0964 -146.3612 -2.0843 -65.1737 146.3687 -63.3287 0.0083 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 1.2197 153.0042 -59.6863 63.3288 -144.8867 2.4227 -148.3448 3.4397 150.7491 -0.0131 63.1957 -153.5325 -63.2242 -0.0154 143.2564 153.515 -143.2761 -0.0043 63.2135 0.0098 -143.2617 0.0016 -63.2022 153.5264 -153.5243 143.2719 0.0005 1.2215 63.3301 -148.3406 152.9927 -144.8987 3.4306 -59.688 2.4206 150.7499 4.3247 -66.5936 148.8647 66.6006 -4.3177 -148.8594 -144.5393 144.5423 0.0007 1.239 63.3441 -148.3316 152.9994 -144.8956 3.4287 -59.6816 2.4234 150.7477 -63.1976 0.0151 143.2624 0.01 63.2228 -153.5299 153.5331 -143.2541 -0.0068 -63.3392 -1.2357 148.3291 144.8935 -153.003 -3.4382 -2.4192 59.6844 -150.7508 66.601 -4.3244 -148.8629 4.3265 -66.5989 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 -0.0018 -148.2285 -148.4386 148.2249 -0.0018 -1.224 -152.9927 59.6929 -63.3332 144.8981 -2.4163 148.3352 -3.4335 -150.7479 63.3354 -144.894 2.4195 1.2278 152.9985 -59.6881 -148.3296 3.4411 150.7546 -0.0027 -63.2085 153.5222 63.2053 -0.0004 -143.2698 -153.5233 143.271 0.0016 -4.3315 66.5893 -148.8673 -66.6042 4.3166 148.86 144.5376 -144.5417 0.0017 -63.2178 -0.0066 153.5319 -0.0091 63.2021 -143.2594 143.2571 -153.5317 0.0068 -66.5972 4.3239 148.862 -4.3222 66.5989 -148.863 144.5356 -144.5433 -0.0052 66.5966 -4.3194 -148.8619 4.3166 -66.5994 148.8582 -144.5456 144.5384 -0.0041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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. 0.01034 0.01034 0.01090 0.01090 0.01203 0.01334 0.01334 0.01369 0.01370 0.01511 0.01513 0.01547 0.01550 0.01615 0.01654 0.01656 0.01845 0.01905 0.01905 0.02048 0.02186 0.02187 0.02224 0.02225 0.02414 0.02430 0.02432 0.02524 0.02526 0.02822 0.02824 0.02921 0.03350 0.03352 0.03687 0.03689 0.03803 0.03809 0.04147 0.05344 0.05345 0.06554 0.06720 0.06722 0.06936 0.06938 0.07933 0.07936 0.08337 0.08786 0.08790 0.09240 0.13953 0.13958 0.13964 0.13977 0.14060 0.14465 0.14474 0.14577 0.14584 0.14739 0.36726 Angle between quadratic step and forces= 32.37 degrees. 1 2 0.00025062 0.00000009 0.00000012 0.00000008 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 3.28827 3.36027 3.37330 3.36039 3.37337 4.10075 3.28837 3.28841 3.28846 3.28845 3.37351 3.37332 3.36046 3.36021 4.10054 3.38166 3.38158 3.36019 4.07715 3.23280 3.36034 3.38162 3.36039 4.07732 3.23231 3.36020 3.37333 4.10084 3.36024 3.36006 4.10094 3.38177 4.07684 3.23251 3.38168 4.07687 3.23251 4.07714 3.23276 4.10105 2.03534 1.84816 1.84818 2.17014 1.88827 2.12039 1.88498 2.12514 1.88828 2.12037 2.12515 1.95799 1.95795 1.95798 1.95789 1.95788 1.84808 1.84809 2.17023 1.88491 1.88825 2.12517 1.88823 2.12523 2.12040 2.12035 1.88491 2.18979 1.81342 1.88485 2.09812 1.88499 2.09807 2.18975 1.81343 2.12477 1.88491 1.88511 2.09798 2.18985 1.81356 1.88490 2.09808 2.18980 1.81354 2.12458 1.84810 1.84808 2.17020 1.88826 1.88497 2.12510 2.12045 1.88838 2.12035 2.12514 1.88499 1.88845 2.12510 1.84816 1.84820 2.17006 1.88848 2.12499 2.12043 2.12037 1.88484 2.18982 1.81348 1.88489 1.88500 2.09808 2.18982 1.81337 2.09809 2.12472 1.88493 2.18984 1.81348 1.88486 2.18980 1.81344 1.88497 2.09802 2.09814 2.12468 1.88499 2.18985 1.81348 1.88485 2.09809 1.88500 2.18993 1.81344 2.09797 2.12456 1.88826 1.88494 2.12515 1.84811 1.84806 2.17016 1.88838 2.12039 2.12047 2.12509 2.01810 2.01806 2.04453 2.01811 2.01813 2.04448 2.01812 2.04449 2.04450 2.04454 -1.13770 0.03649 -0.03659 1.13760 2.55445 -2.55455 -0.02126 -2.67021 1.04171 -1.10531 2.52892 -0.04234 2.58913 -0.05982 -2.63108 1.10563 0.00007 -2.58706 0.00025 -1.10531 2.59074 -2.59062 2.58701 -0.00013 0.02149 2.67027 -1.04159 1.10553 -2.52887 0.04245 -2.58890 0.05988 2.63120 1.10524 -0.00016 -2.59085 -0.00015 -1.10555 2.58695 -2.58708 2.59070 0.00002 0.03656 1.13767 -2.55452 -1.13759 -0.03648 2.55451 -0.03663 -1.13775 2.55453 1.13746 0.03634 -2.55457 -1.13766 -0.03642 2.55452 0.03640 1.13764 -2.55460 1.13771 0.03659 -2.55448 -0.03638 -1.13750 2.55462 -1.10529 0.00015 2.59091 -0.00001 1.10543 -2.58699 2.58695 -2.59079 -0.00002 -0.00025 1.10527 -2.59078 -1.10559 -0.00007 2.58707 2.59067 -2.58700 0.00014 -0.02141 -2.67025 1.04168 -1.10537 2.52898 -0.04228 2.58904 -0.05980 -2.63105 0.02129 2.67043 -1.04172 1.10530 -2.52875 0.04228 -2.58910 0.06003 2.63107 -0.00023 1.10297 -2.67965 -1.10347 -0.00027 2.50030 2.67934 -2.50064 -0.00008 1.10328 0.00017 -2.50039 0.00003 -1.10309 2.67954 -2.67950 2.50057 0.00001 0.02132 1.10532 -2.58903 2.67023 -2.52896 0.05988 -1.04175 0.04225 2.63108 0.07548 -1.16228 2.59818 1.16240 -0.07536 -2.59809 -2.52269 2.52274 0.00001 0.02163 1.10556 -2.58887 2.67034 -2.52891 0.05984 -1.04164 0.04230 2.63104 -1.10301 0.00026 2.50040 0.00018 1.10345 -2.67960 2.67966 -2.50026 -0.00012 -1.10548 -0.02157 2.58883 2.52887 -2.67041 -0.06001 -0.04222 1.04169 -2.63110 1.16241 -0.07547 -2.59815 0.07551 -1.16237 2.59814 -2.52257 2.52273 0.00006 -0.02125 -2.67029 1.04182 -1.10526 2.52888 -0.04220 2.58906 -0.05999 -2.63107 0.00001 -1.10542 2.59072 1.10540 -0.00003 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2.52878 -2.67064 -0.05954 -0.04241 1.04136 -2.63072 1.16245 -0.07520 -2.59803 0.07549 -1.16216 2.59819 -2.52273 2.52281 -0.00002 -0.02175 -2.67061 1.04154 -1.10548 2.52885 -0.04219 2.58916 -0.05970 -2.63073 -0.00030 -1.10561 2.59123 1.10526 -0.00005 -2.58639 -2.59131 2.58656 0.00022 -0.02204 -2.67071 1.04143 -1.10568 2.52883 -0.04221 2.58913 -0.05954 -2.63058 1.10522 -2.52882 0.04209 0.02148 2.67062 -1.04166 -2.58943 0.05971 2.63062 -0.00031 -1.10376 2.67959 1.10306 -0.00039 -2.50022 -2.67973 2.50000 0.00017 -0.07538 1.16238 -2.59811 -1.16242 0.07534 2.59803 2.52264 -2.52279 -0.00010 -1.10316 0.00017 2.67964 0.00025 1.10359 -2.50013 2.50016 -2.67969 -0.00022 -1.16232 0.07523 2.59808 -0.07515 1.16240 -2.59794 2.52290 -2.52273 0.00012 1.16233 -0.07533 -2.59802 0.07534 -1.16232 2.59818 -2.52270 2.52282 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.001581 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.316257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 1 1 2 2 2 2 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 23 105.8915 105.8927 124.3401 108.19 121.4893 108.0014 121.7615 108.1904 121.4882 121.7621 112.1846 112.1821 112.184 112.1786 112.178 105.8873 105.8879 124.3451 107.9972 108.1885 121.7631 108.1875 121.7664 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 108.009 120.2052 125.4692 103.9091 107.9969 120.2111 125.4662 103.9081 121.7296 105.8884 105.8872 124.3431 108.1893 108.0006 121.7593 121.4928 108.1961 121.487 121.7617 108.0019 108.2005 121.759 105.8918 105.8942 124.3354 108.2021 121.7529 121.4917 121.488 107.9936 125.4677 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 108.0007 120.2074 120.2147 121.735 108.0018 125.4691 103.905 107.9938 120.2116 108.0026 125.4737 103.9023 120.2046 121.7283 108.1893 107.9988 121.762 105.8891 105.8863 124.3411 108.1963 121.4892 121.4939 121.7587 115.6284 115.6265 117.1431 115.6293 115.6305 117.14 115.63 117.1407 117.1409 117.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -65.1853 2.0909 -2.0967 65.1795 146.359 -146.3649 -1.2182 -152.9919 59.6858 -63.3297 144.8967 -2.4257 148.3461 -3.4276 -150.7499 63.3479 0.0041 -148.2279 0.0144 -63.3294 148.4387 -148.4315 148.2247 -0.0072 1.2313 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 65.1715 2.0823 -146.3661 -65.1832 -2.0865 146.3635 2.0853 65.1819 -146.3681 65.1858 2.0964 -146.3612 -2.0843 -65.1737 146.3687 -63.3287 0.0083 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 1.2197 153.0042 -59.6863 63.3288 -144.8867 2.4227 -148.3448 3.4397 150.7491 -0.0131 63.1957 -153.5325 -63.2242 -0.0154 143.2564 153.515 -143.2761 -0.0043 63.2135 0.0098 -143.2617 0.0016 -63.2022 153.5264 -153.5243 143.2719 0.0005 1.2215 63.3301 -148.3406 152.9927 -144.8987 3.4306 -59.688 2.4206 150.7499 4.3247 -66.5936 148.8647 66.6006 -4.3177 -148.8594 -144.5393 144.5423 0.0007 1.239 63.3441 -148.3316 152.9994 -144.8956 3.4287 -59.6816 2.4234 150.7477 -63.1976 0.0151 143.2624 0.01 63.2228 -153.5299 153.5331 -143.2541 -0.0068 -63.3392 -1.2357 148.3291 144.8935 -153.003 -3.4382 -2.4192 59.6844 -150.7508 66.601 -4.3244 -148.8629 4.3265 -66.5989 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 -0.0018 -148.2285 -148.4386 148.2249 -0.0018 -1.224 -152.9927 59.6929 -63.3332 144.8981 -2.4163 148.3352 -3.4335 -150.7479 63.3354 -144.894 2.4195 1.2278 152.9985 -59.6881 -148.3296 3.4411 150.7546 -0.0027 -63.2085 153.5222 63.2053 -0.0004 -143.2698 -153.5233 143.271 0.0016 -4.3315 66.5893 -148.8673 -66.6042 4.3166 148.86 144.5376 -144.5417 0.0017 -63.2178 -0.0066 153.5319 -0.0091 63.2021 -143.2594 143.2571 -153.5317 0.0068 -66.5972 4.3239 148.862 -4.3222 66.5989 -148.863 144.5356 -144.5433 -0.0052 66.5966 -4.3194 -148.8619 4.3166 -66.5994 148.8582 -144.5456 144.5384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 1037 A 886 A 886 1719 1037 157 156 5387.1572295457 23 23 23 1.00e+00 60 F 0.000000 1.740076 0.000000 2.888353 1.740129 0.000000 1.778178 2.807890 3.394959 0.000000 2.886269 2.807921 2.886307 1.789495 0.000000 2.888327 1.740151 1.785183 2.886296 1.778213 0.000000 1.785072 1.740179 1.785084 2.886200 3.394697 2.888355 0.000000 1.778244 2.807966 2.886420 1.789457 2.895325 3.394907 1.778163 0.000000 2.886303 2.807934 1.778277 2.895529 2.895344 2.886344 1.778069 1.789558 0.000000 3.394859 2.807841 1.778147 2.895612 1.789475 1.778141 2.886140 2.895538 1.789509 0.000000 1.785108 1.740172 2.888421 1.778137 1.778242 1.785088 2.888362 2.886292 3.394894 2.886295 0.000000 2.170023 3.463667 4.871096 3.449928 4.866801 4.871114 3.460280 3.449966 4.866760 5.564882 3.460321 0.000000 4.871055 3.463691 2.169914 5.564873 4.866693 3.460302 3.460275 4.866816 3.449926 3.449768 4.871129 6.584588 0.000000 3.502692 4.839869 5.548026 2.157533 3.426811 4.869185 4.869111 3.426725 4.817874 4.817988 3.502618 4.165946 7.717161 0.000000 4.869249 4.840058 4.869329 3.426750 2.157623 3.502856 5.547832 4.817616 4.817686 3.426832 3.502835 6.590717 6.590664 3.960717 0.000000 4.871170 3.463821 3.460379 4.866818 3.450059 2.170070 4.871228 5.564977 4.866861 3.449901 3.460340 6.584752 4.069661 6.590604 4.166273 0.000000 3.460331 3.463775 3.460240 4.866793 5.564823 4.871189 2.170126 3.450047 3.449907 4.866682 4.871225 4.069579 4.069497 6.590621 7.717176 6.584837 0.000000 3.502627 4.839808 4.869167 3.426595 4.817483 5.547802 3.502555 2.157368 3.426681 4.817728 4.869039 4.165944 6.590525 3.960647 6.408261 7.717091 4.166026 0.000000 4.869038 4.839809 3.502687 4.817675 4.817516 4.869159 3.502466 3.426627 2.157384 3.426709 5.547802 6.590395 4.166014 6.408612 6.408378 6.590637 4.165786 3.960580 0.000000 5.547906 4.839920 3.502715 4.817875 3.426759 3.502781 4.869027 4.817737 3.426670 2.157532 4.869244 7.717150 4.165898 6.408842 3.960820 4.166112 6.590441 6.408467 3.960627 0.000000 3.460463 3.463911 4.871333 3.450036 3.450203 3.460392 4.871339 4.866928 5.565078 4.866918 2.170184 4.069763 6.584836 4.165914 4.166314 4.069648 6.584983 6.590593 7.717205 6.590806 0.000000 2.747757 3.139845 2.747785 1.710725 1.710466 2.747730 2.747568 1.710571 1.710571 1.710705 2.747734 4.752283 4.752173 3.385990 3.385679 4.752274 4.752205 3.385670 3.385639 3.385777 4.752414 0.000000 3.693687 4.216900 3.693697 2.401628 2.401354 3.693633 3.693482 2.401458 2.401461 2.401613 3.693640 5.545975 5.545829 3.450276 3.449752 5.545910 5.545862 3.449895 3.449839 3.449946 5.546061 1.077055 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:-.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; 0.0430228 0.0430216 0.0335557 1 -3290.90394412 0.7537 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= 1.33D+03 6.94D+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= 3.13D+02 3.47D+00. 69 vectors produced by pass 2 Test12= 3.17D-13 1.39D-09 XBig12= 8.93D+00 2.97D-01. 69 vectors produced by pass 3 Test12= 3.17D-13 1.39D-09 XBig12= 5.49D-01 1.27D-01. 69 vectors produced by pass 4 Test12= 3.17D-13 1.39D-09 XBig12= 1.95D-02 2.42D-02. 69 vectors produced by pass 5 Test12= 3.17D-13 1.39D-09 XBig12= 5.24D-04 3.15D-03. 69 vectors produced by pass 6 Test12= 3.17D-13 1.39D-09 XBig12= 7.84D-06 3.69D-04. 69 vectors produced by pass 7 Test12= 3.17D-13 1.39D-09 XBig12= 9.27D-08 3.95D-05. 52 vectors produced by pass 8 Test12= 3.17D-13 1.39D-09 XBig12= 8.61D-10 3.66D-06. 4 vectors produced by pass 9 Test12= 3.17D-13 1.39D-09 XBig12= 7.34D-12 2.70D-07. 3 vectors produced by pass 10 Test12= 3.17D-13 1.39D-09 XBig12= 2.03D-13 3.07D-08. 3 vectors produced by pass 11 Test12= 3.17D-13 1.39D-09 XBig12= 1.12D-11 3.67D-07. 3 vectors produced by pass 12 Test12= 3.17D-13 1.39D-09 XBig12= 3.29D-13 2.07D-08. 3 vectors produced by pass 13 Test12= 3.17D-13 1.39D-09 XBig12= 1.29D-12 1.11D-07. 3 vectors produced by pass 14 Test12= 3.17D-13 1.39D-09 XBig12= 7.53D-14 8.34D-09. 3 vectors produced by pass 15 Test12= 3.17D-13 1.39D-09 XBig12= 6.76D-13 5.82D-08. 3 vectors produced by pass 16 Test12= 3.17D-13 1.39D-09 XBig12= 4.63D-14 1.01D-08. 3 vectors produced by pass 17 Test12= 3.17D-13 1.39D-09 XBig12= 2.19D-13 3.42D-08. 3 vectors produced by pass 18 Test12= 3.17D-13 1.39D-09 XBig12= 3.01D-13 2.45D-08. 3 vectors produced by pass 19 Test12= 3.17D-13 1.39D-09 XBig12= 2.54D-13 2.72D-08. 3 vectors produced by pass 20 Test12= 3.17D-13 1.39D-09 XBig12= 6.24D-13 3.67D-08. 3 vectors produced by pass 21 Test12= 3.17D-13 1.39D-09 XBig12= 3.46D-13 2.24D-08. 3 vectors produced by pass 22 Test12= 3.17D-13 1.39D-09 XBig12= 3.19D-13 2.58D-08. 3 vectors produced by pass 23 Test12= 3.17D-13 1.39D-09 XBig12= 2.34D-13 1.90D-08. 3 vectors produced by pass 24 Test12= 3.17D-13 1.39D-09 XBig12= 1.65D-13 1.66D-08. 3 vectors produced by pass 25 Test12= 3.17D-13 1.39D-09 XBig12= 3.72D-13 2.62D-08. 3 vectors produced by pass 26 Test12= 3.17D-13 1.39D-09 XBig12= 2.67D-13 2.05D-08. 3 vectors produced by pass 27 Test12= 3.17D-13 1.39D-09 XBig12= 2.55D-13 2.55D-08. 3 vectors produced by pass 28 Test12= 3.17D-13 1.39D-09 XBig12= 2.06D-13 1.88D-08. 3 vectors produced by pass 29 Test12= 3.17D-13 1.39D-09 XBig12= 1.57D-13 1.34D-08. 3 vectors produced by pass 30 Test12= 3.17D-13 1.39D-09 XBig12= 3.76D-13 3.18D-08. 3 vectors produced by pass 31 Test12= 3.17D-13 1.39D-09 XBig12= 3.27D-13 2.21D-08. 3 vectors produced by pass 32 Test12= 3.17D-13 1.39D-09 XBig12= 1.69D-13 1.79D-08. 3 vectors produced by pass 33 Test12= 3.17D-13 1.39D-09 XBig12= 3.49D-13 2.94D-08. 3 vectors produced by pass 34 Test12= 3.17D-13 1.39D-09 XBig12= 1.47D-13 1.51D-08. 3 vectors produced by pass 35 Test12= 3.17D-13 1.39D-09 XBig12= 1.60D-13 1.38D-08. 3 vectors produced by pass 36 Test12= 3.17D-13 1.39D-09 XBig12= 1.46D-13 2.07D-08. 3 vectors produced by pass 37 Test12= 3.17D-13 1.39D-09 XBig12= 5.98D-14 9.08D-09. 3 vectors produced by pass 38 Test12= 3.17D-13 1.39D-09 XBig12= 1.56D-13 1.95D-08. 3 vectors produced by pass 39 Test12= 3.17D-13 1.39D-09 XBig12= 9.56D-14 1.45D-08. 3 vectors produced by pass 40 Test12= 3.17D-13 1.39D-09 XBig12= 1.74D-13 1.68D-08. 3 vectors produced by pass 41 Test12= 3.17D-13 1.39D-09 XBig12= 7.94D-14 1.19D-08. 3 vectors produced by pass 42 Test12= 3.17D-13 1.39D-09 XBig12= 7.44D-14 1.44D-08. 3 vectors produced by pass 43 Test12= 3.17D-13 1.39D-09 XBig12= 2.59D-13 2.18D-08. 3 vectors produced by pass 44 Test12= 3.17D-13 1.39D-09 XBig12= 7.38D-14 1.10D-08. 3 vectors produced by pass 45 Test12= 3.17D-13 1.39D-09 XBig12= 8.94D-14 1.31D-08. 3 vectors produced by pass 46 Test12= 3.17D-13 1.39D-09 XBig12= 1.40D-13 1.32D-08. 3 vectors produced by pass 47 Test12= 3.17D-13 1.39D-09 XBig12= 1.19D-13 1.36D-08. 3 vectors produced by pass 48 Test12= 3.17D-13 1.39D-09 XBig12= 9.03D-14 1.43D-08. 3 vectors produced by pass 49 Test12= 3.17D-13 1.39D-09 XBig12= 1.96D-13 2.30D-08. 3 vectors produced by pass 50 Test12= 3.17D-13 1.39D-09 XBig12= 2.76D-14 6.98D-09. 3 vectors produced by pass 51 Test12= 3.17D-13 1.39D-09 XBig12= 1.34D-13 1.46D-08. 3 vectors produced by pass 52 Test12= 3.17D-13 1.39D-09 XBig12= 3.06D-14 6.73D-09. 3 vectors produced by pass 53 Test12= 3.17D-13 1.39D-09 XBig12= 2.51D-13 2.43D-08. 3 vectors produced by pass 54 Test12= 3.17D-13 1.39D-09 XBig12= 3.72D-14 8.26D-09. 3 vectors produced by pass 55 Test12= 3.17D-13 1.39D-09 XBig12= 1.94D-13 1.86D-08. 3 vectors produced by pass 56 Test12= 3.17D-13 1.39D-09 XBig12= 7.67D-14 9.60D-09. 3 vectors produced by pass 57 Test12= 3.17D-13 1.39D-09 XBig12= 2.32D-13 1.89D-08. 3 vectors produced by pass 58 Test12= 3.17D-13 1.39D-09 XBig12= 8.62D-14 1.19D-08. 3 vectors produced by pass 59 Test12= 3.17D-13 1.39D-09 XBig12= 1.45D-13 1.44D-08. 3 vectors produced by pass 60 Test12= 3.17D-13 1.39D-09 XBig12= 3.09D-14 7.73D-09. 3 vectors produced by pass 61 Test12= 3.17D-13 1.39D-09 XBig12= 2.83D-13 2.19D-08. 3 vectors produced by pass 62 Test12= 3.17D-13 1.39D-09 XBig12= 4.50D-14 9.95D-09. 3 vectors produced by pass 63 Test12= 3.17D-13 1.39D-09 XBig12= 1.13D-13 1.37D-08. 3 vectors produced by pass 64 Test12= 3.17D-13 1.39D-09 XBig12= 1.16D-13 1.39D-08. 3 vectors produced by pass 65 Test12= 3.17D-13 1.39D-09 XBig12= 1.31D-13 1.47D-08. 3 vectors produced by pass 66 Test12= 3.17D-13 1.39D-09 XBig12= 4.48D-14 1.14D-08. 3 vectors produced by pass 67 Test12= 3.17D-13 1.39D-09 XBig12= 1.06D-13 1.17D-08. 3 vectors produced by pass 68 Test12= 3.17D-13 1.39D-09 XBig12= 1.03D-13 1.56D-08. 3 vectors produced by pass 69 Test12= 3.17D-13 1.39D-09 XBig12= 9.28D-14 1.12D-08. 3 vectors produced by pass 70 Test12= 3.17D-13 1.39D-09 XBig12= 4.79D-14 8.99D-09. 3 vectors produced by pass 71 Test12= 3.17D-13 1.39D-09 XBig12= 1.49D-13 1.62D-08. 3 vectors produced by pass 72 Test12= 3.17D-13 1.39D-09 XBig12= 3.60D-14 9.08D-09. 3 vectors produced by pass 73 Test12= 3.17D-13 1.39D-09 XBig12= 9.66D-14 9.94D-09. 3 vectors produced by pass 74 Test12= 3.17D-13 1.39D-09 XBig12= 9.17D-14 1.24D-08. 3 vectors produced by pass 75 Test12= 3.17D-13 1.39D-09 XBig12= 1.75D-13 1.86D-08. 3 vectors produced by pass 76 Test12= 3.17D-13 1.39D-09 XBig12= 1.07D-13 1.37D-08. 3 vectors produced by pass 77 Test12= 3.17D-13 1.39D-09 XBig12= 1.60D-13 1.51D-08. 3 vectors produced by pass 78 Test12= 3.17D-13 1.39D-09 XBig12= 1.17D-13 1.67D-08. 3 vectors produced by pass 79 Test12= 3.17D-13 1.39D-09 XBig12= 1.18D-13 1.49D-08. 3 vectors produced by pass 80 Test12= 3.17D-13 1.39D-09 XBig12= 8.49D-14 1.09D-08. 3 vectors produced by pass 81 Test12= 3.17D-13 1.39D-09 XBig12= 1.24D-13 1.49D-08. 3 vectors produced by pass 82 Test12= 3.17D-13 1.39D-09 XBig12= 6.41D-14 1.33D-08. 3 vectors produced by pass 83 Test12= 3.17D-13 1.39D-09 XBig12= 1.06D-13 1.20D-08. 3 vectors produced by pass 84 Test12= 3.17D-13 1.39D-09 XBig12= 9.57D-14 1.01D-08. 3 vectors produced by pass 85 Test12= 3.17D-13 1.39D-09 XBig12= 6.60D-14 1.03D-08. 3 vectors produced by pass 86 Test12= 3.17D-13 1.39D-09 XBig12= 7.55D-14 9.80D-09. 3 vectors produced by pass 87 Test12= 3.17D-13 1.39D-09 XBig12= 1.16D-13 1.45D-08. 3 vectors produced by pass 88 Test12= 3.17D-13 1.39D-09 XBig12= 5.20D-14 8.10D-09. 2 vectors produced by pass 89 Test12= 3.17D-13 1.39D-09 XBig12= 6.26D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 847 with 72 vectors. Isotropic polarizability for W= 0.000000 467.02 Bohr**3. 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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)|(A) 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