Gaussian 16 GINC-PAUL11 HU716XARE [B12I11-C2H6S](1-); B-S-CH3 ES64L-G16RevC.02 8-Nov-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 180 181 1037 (5D, 7F) def2TZVPP 78 78 C1[X(CH3B12I11S)] C1[X(CH3B12I11S)] UB3LYP def2TZVPP FOpt #P B3LYP/def2TZVPP Opt=(CalcFC,Tight) EmpiricalDispersion=GD3BJ Freq SCF=(Conver=10) Integral=(SuperFineGrid,Acc2E=13) 1569.7568699999997 -1 2 AuxInfo=1/0/N:24,7,2,3,12,11,6,8,1,10,5,4,9,18,15,16,17,20,19,13,14,22,23,21,28/E:(3,4,5,6,7)(8,9,10,11,12)(15,16,17,18,19)(20,21,22,23,24)/CRV:2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6/rA:28B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHHS/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s8;s1;s2;s3;s12;s7;s6;s11;s4;s10;s5;;s24;s24;s24;s9s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/hu716xare/4395083/Gau-846509.inp" -scrdir="/work/users/hu716xare/4395083/" Mem=382GB CPU=0-255 Chk=/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12I11_CH3S_TZ.chk #P B3LYP/def2TZVPP Opt=(CalcFC,Tight) EmpiricalDispersion=GD3BJ Freq S 1/7=10,10=4,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,27=13,30=1,71=2,74=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=5,87=13/2 8/6=4,10=90,11=11,87=13/1 11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10 10/6=1,13=1,87=13/2 6/7=2,8=2,9=2,10=2,28=1,87=13/1 7/10=1,25=1,87=13/1,2,3,16 1/7=10,10=4,18=20,19=15,26=5/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,27=13,30=1,71=1,74=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5,87=13/2 7/87=13/1,2,3,16 1/7=10,18=20,19=15,26=5/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=13/1 99/9=1/99 [B12I11-C2H6S](1-); B-S-CH3 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 127 12 1 1 1 32 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 0 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /software/all/Gaussian/g16.C02/bin/l101.exe) 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 R42 R43 R44 R45 R46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 24 24 24 24 2 5 8 9 12 14 3 7 8 12 15 7 8 10 11 16 5 6 9 10 11 21 6 9 12 23 7 11 12 19 11 12 18 9 10 13 10 28 11 22 20 17 25 26 27 28 1.777 1.7862 1.7859 1.7849 1.7828 2.1838 1.7756 1.7866 1.7894 1.7921 2.1677 1.7866 1.7894 1.777 1.7921 2.1677 1.787 1.7785 1.7707 1.7862 1.776 2.1768 1.7785 1.7707 1.776 2.1768 1.7864 1.7836 1.7836 2.1654 1.78 1.78 2.1654 1.7629 1.7859 2.1786 1.7849 1.9196 1.7828 2.1838 2.1672 2.1672 1.0883 1.0854 1.0831 1.8037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 25 25 25 26 26 27 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 28 5 9 14 8 14 12 14 12 14 14 3 7 15 12 15 8 15 12 15 15 10 11 16 8 10 16 11 16 16 16 10 11 21 9 10 21 11 21 21 21 4 6 23 12 23 9 23 12 23 23 7 12 19 7 11 19 19 12 19 19 6 11 18 6 12 18 18 12 18 18 3 10 13 9 10 13 9 13 13 13 4 10 28 8 28 8 10 28 28 28 4 9 22 8 22 11 22 11 22 22 4 6 20 7 20 10 20 10 20 20 6 7 17 5 6 17 7 17 17 17 26 27 28 27 28 28 24 107.8955 107.0702 118.2924 107.4017 123.2675 108.3794 122.947 106.9746 126.8734 118.3817 108.504 107.9273 121.4998 107.9975 121.2644 108.104 122.0039 107.8131 121.3883 122.2278 108.504 107.9975 121.2644 108.104 107.9273 122.0039 107.8131 121.3883 121.4998 122.2278 108.2114 107.9727 121.6089 107.6691 108.4205 123.8326 107.8948 119.6552 120.1147 123.1989 108.2114 108.4205 120.1147 107.9727 121.6089 107.6691 123.8326 107.8948 119.6552 123.1989 107.5509 108.0083 120.9771 107.5509 108.0083 120.9771 123.0569 107.8363 122.0915 122.0915 108.2004 108.0433 121.6777 108.2004 108.0433 121.6777 121.6658 108.158 121.5929 121.5929 107.4926 108.7554 120.9376 107.4816 107.4926 123.7249 107.4816 123.7249 120.0073 120.9376 108.9987 108.8486 123.8737 109.1185 112.5611 109.1185 108.9987 112.5611 131.3216 123.8737 107.8955 107.0702 118.2924 107.4017 123.2675 108.3794 122.947 106.9746 126.8734 118.3817 107.6832 108.0831 122.2637 107.9476 121.4928 108.3479 121.3051 107.9636 121.8743 121.6358 108.3479 107.9636 121.6358 107.6832 108.0831 122.2637 107.9476 121.4928 121.3051 121.8743 111.6084 110.5522 105.4759 110.5827 110.8899 107.544 109.1375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 5 5 5 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 5 5 5 12 12 12 14 14 14 2 2 2 12 12 12 14 14 14 8 8 8 9 9 9 14 14 14 1 1 1 12 12 12 15 15 15 1 1 1 8 8 8 15 15 15 7 7 7 12 12 12 15 15 15 3 3 3 8 8 8 15 15 15 8 8 8 10 10 10 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 8 8 8 16 16 16 10 10 10 11 11 11 21 21 21 9 9 9 10 10 10 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 5 5 5 9 9 9 21 21 21 1 1 1 9 9 9 23 23 23 6 6 6 12 12 12 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 19 19 19 5 5 5 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 13 13 13 1 1 1 2 2 2 13 13 13 1 1 1 5 5 5 28 28 28 1 4 5 8 10 8 8 8 9 9 9 22 22 22 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 24 24 24 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 28 28 28 28 28 11 11 11 11 11 11 11 11 11 28 28 28 3 7 15 3 7 15 3 7 15 4 6 23 4 6 23 4 6 23 3 10 13 3 10 13 3 10 13 4 10 28 4 10 28 4 10 28 6 7 17 6 7 17 6 7 17 10 11 16 10 11 16 10 11 16 6 11 18 6 11 18 6 11 18 9 10 13 9 10 13 9 10 13 5 6 17 5 6 17 5 6 17 6 12 18 6 12 18 6 12 18 1 9 13 1 9 13 1 9 13 4 9 22 4 9 22 4 9 22 4 6 20 4 6 20 4 6 20 1 12 23 1 12 23 1 12 23 7 12 19 7 12 19 7 12 19 1 8 28 1 8 28 1 8 28 3 8 22 3 8 22 3 8 22 3 7 20 3 7 20 3 7 20 7 11 19 7 11 19 7 11 19 8 10 28 8 10 28 8 10 28 2 7 17 2 7 17 2 7 17 2 3 18 2 3 18 2 3 18 3 10 20 3 10 20 3 10 20 1 2 17 1 2 17 1 2 17 4 10 20 4 10 20 4 10 20 1 5 17 1 5 17 1 5 17 4 5 28 4 5 28 4 5 28 4 11 22 4 11 22 4 11 22 3 11 22 3 11 22 3 11 22 24 24 24 24 24 6 7 20 6 7 20 6 7 20 9 9 9 -62.9747 0.764 149.1435 -0.3345 63.4042 -148.2162 151.0853 -145.1761 3.2035 62.7851 -0.6084 -151.2515 -0.8254 -64.2189 145.138 -153.3588 143.2477 -7.3953 64.3934 1.3462 -145.4278 1.3487 -61.6985 151.5275 -142.9649 153.988 7.2139 -63.6093 0.5452 160.3481 -0.0722 64.0823 -136.1147 148.1651 -147.6804 12.1225 62.6873 -0.993 -149.395 0.283 -63.3973 148.2008 -151.1207 145.199 -3.2029 0.0 63.4632 -147.9718 -63.4632 0.0 148.5651 147.9718 -148.5651 0.0 -0.6345 -64.1347 147.822 62.9136 -0.5865 -148.6299 -148.8212 147.6786 -0.3648 -62.4526 1.1915 150.3376 0.5956 64.2397 -146.6142 149.0483 -147.3077 1.8385 63.6341 0.2984 -148.1892 -0.0369 -63.3726 148.1399 -148.1678 148.4965 0.0089 -62.9136 0.5865 148.6299 0.6345 64.1347 -147.822 148.8212 -147.6786 0.3648 -1.1915 62.4526 -150.3376 -64.2397 -0.5956 146.6142 147.3077 -149.0483 -1.8385 62.9747 0.3345 -151.0853 -0.764 -63.4042 145.1761 -149.1435 148.2162 -3.2035 -63.6341 -0.2984 148.1892 0.0369 63.3726 -148.1399 148.1678 -148.4965 -0.0089 0.0 63.5369 -145.3533 -63.5369 0.0 151.1098 145.3533 -151.1098 0.0 63.4867 0.3406 -147.5164 -0.2151 -63.3613 148.7818 -149.5164 147.3375 -0.5194 -0.1662 -64.5218 141.2199 63.436 -0.9195 -155.1778 -148.7906 146.8538 -7.4045 -62.7851 0.8254 153.3588 0.6084 64.2189 -143.2477 151.2515 -145.138 7.3953 63.6178 0.235 -147.9097 0.5348 -62.8479 149.0074 -145.8359 150.7814 2.6367 0.2151 63.3613 -148.7818 -63.4867 -0.3406 147.5164 149.5164 -147.3375 0.5194 64.5218 0.1662 -141.2199 0.9195 -63.436 155.1778 -146.8538 148.7906 7.4045 -63.6178 -0.235 147.9097 -0.5348 62.8479 -149.0074 145.8359 -150.7814 -2.6367 -63.3359 -0.258 148.203 0.258 63.3359 -148.203 148.461 -148.461 0.0 -62.7182 0.3883 148.4326 0.4818 63.5883 -148.3674 149.8582 -147.0353 1.009 -0.3883 62.7182 -148.4326 -63.5883 -0.4818 148.3674 147.0353 -149.8582 -1.009 63.4423 -0.2488 -148.5598 -0.381 -64.0721 147.6169 -148.4818 147.8271 -0.4839 0.2488 -63.4423 148.5598 64.0721 0.381 -147.6169 -147.8271 148.4818 0.4839 63.6213 -0.9373 -148.658 0.9373 -63.6213 148.658 -147.7207 147.7207 0.0 -1.3462 61.6985 -153.988 -64.3934 -1.3487 142.9649 145.4278 -151.5275 -7.2139 -0.5452 -64.0823 147.6804 63.6093 0.0722 -148.1651 -160.3481 136.1147 -12.1225 -131.7778 93.5142 159.7558 -53.365 25.0478 -62.6873 0.993 149.395 -0.283 63.3973 -148.2008 151.1207 -145.199 3.2029 171.3908 50.4153 -70.6028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 1210 A 1037 A 1982 1210 7102.9954472544 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00577 0.01150 0.01166 0.01174 0.01187 0.01209 0.01361 0.01431 0.01456 0.01500 0.01504 0.01522 0.01543 0.01657 0.01837 0.01896 0.01941 0.01970 0.02018 0.02028 0.02090 0.02098 0.02164 0.02186 0.02226 0.02253 0.02281 0.02327 0.02471 0.02511 0.02590 0.02628 0.02695 0.02916 0.03387 0.03411 0.03468 0.03498 0.03510 0.03547 0.03619 0.03654 0.06131 0.06226 0.06322 0.06394 0.06529 0.06767 0.07015 0.07532 0.07589 0.08191 0.08357 0.08643 0.08735 0.08933 0.08958 0.10855 0.13081 0.13199 0.13509 0.13655 0.13736 0.13767 0.14003 0.14056 0.14083 0.14145 0.14198 0.14445 0.14502 0.16377 0.22859 0.33903 0.34510 0.35104 0.37109 -1.76991471e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 3.33781 3.34879 3.35620 3.35262 3.34547 4.11165 3.35817 3.36007 3.36845 3.36687 4.08677 3.37097 3.35627 3.37159 3.37373 4.09401 3.35600 3.36560 3.35270 3.36064 3.35342 4.10665 3.33887 3.35460 3.34668 4.11104 3.35991 3.35725 3.36687 4.08666 3.36981 3.36892 4.10144 3.35368 3.36180 4.10673 3.35960 3.51698 3.37207 4.11606 4.09375 4.09635 2.05553 2.05225 2.05267 3.41406 1.88924 1.89231 2.14573 1.88785 2.11321 1.90192 2.10930 1.89410 2.08875 2.13994 1.88271 1.88187 2.10621 1.89093 2.13996 1.88637 2.14091 1.88799 2.11662 2.11475 1.88757 1.88217 2.12108 1.88689 1.88647 2.12287 1.88287 2.12286 2.12542 2.12892 1.88585 1.87801 2.11250 1.88083 1.88913 2.15549 1.88603 2.08567 2.11112 2.15881 1.88515 1.88754 2.11717 1.89975 2.11222 1.89103 2.14149 1.89277 2.09516 2.13659 1.88562 1.88743 2.11614 1.88258 1.88344 2.10656 2.14095 1.89073 2.13809 2.11678 1.88355 1.88300 2.12573 1.88305 1.88484 2.12653 2.12497 1.88474 2.12616 2.12175 1.87599 1.88385 2.11550 1.87928 1.88737 2.15038 1.88462 2.15454 2.09348 2.11519 1.88494 1.88623 1.98242 1.88865 2.16054 1.88650 1.88684 1.97286 2.17551 2.30072 1.88050 1.87597 2.08748 1.88206 2.14051 1.88129 2.14184 1.87560 2.18093 2.08643 1.88256 1.88301 2.13087 1.88656 2.12071 1.88787 2.11976 1.88675 2.12470 2.12466 1.87742 1.87513 2.12033 1.87818 1.87794 2.13165 1.87572 2.12032 2.13293 2.14026 1.92712 1.92669 1.85025 1.91138 1.92509 1.92275 1.88145 -1.10976 0.00068 2.58728 0.00119 1.11163 -2.58496 2.56489 -2.60785 -0.02125 1.11525 0.00084 -2.61449 -0.00128 -1.11569 2.55217 -2.54757 2.62121 0.00588 1.11331 0.00358 -2.55096 0.00235 -1.10738 2.62127 -2.62201 2.55145 -0.00309 -1.10936 -0.00031 2.70852 0.01053 1.11959 -2.45478 2.58806 -2.58607 0.12275 1.10075 -0.00005 -2.59659 -0.01148 -1.11228 2.57437 -2.56900 2.61339 0.01685 -0.00161 1.10527 -2.59084 -1.10691 -0.00003 2.58704 2.57143 -2.60487 -0.01780 -0.00193 -1.10561 2.58711 1.10597 0.00229 -2.58818 -2.57505 2.60445 0.01398 -1.10745 -0.00030 2.61720 0.00260 1.10975 -2.55593 2.56459 -2.61145 0.00605 1.09802 0.00019 -2.60500 -0.00835 -1.10618 2.57181 -2.57109 2.61427 0.00908 -1.10391 0.00373 2.58979 0.00314 1.11078 -2.58634 2.59340 -2.58214 0.00392 -0.00373 1.10068 -2.60818 -1.10991 -0.00550 2.56883 2.58214 -2.59664 -0.02230 1.10317 0.00142 -2.62438 -0.00315 -1.10490 2.55248 -2.59244 2.58899 -0.03681 -1.11020 -0.00014 2.58585 0.00011 1.11017 -2.58703 2.58893 -2.58420 0.00179 -0.00151 1.10775 -2.55695 -1.11296 -0.00369 2.61479 2.54403 -2.62989 -0.01141 1.10819 -0.00162 -2.56588 -0.00002 -1.10983 2.60910 -2.62126 2.55211 -0.01214 -0.00545 -1.11446 2.37437 1.10024 -0.00877 -2.80313 -2.58686 2.58732 -0.20704 -1.09814 0.00372 2.65117 0.00195 1.10381 -2.53191 2.63894 -2.54239 0.10507 1.11138 0.00469 -2.58079 0.00534 -1.10135 2.59636 -2.56256 2.61393 0.02846 -0.00203 1.10847 -2.59046 -1.11126 -0.00076 2.58350 2.60438 -2.56830 0.01595 1.10953 -0.00021 -2.69401 -0.00939 -1.11913 2.47025 -2.58820 2.58524 -0.10856 -1.09986 0.00126 2.59877 0.01094 1.11206 -2.57362 2.57362 -2.60845 -0.01094 -1.10571 -0.00193 2.58815 0.00245 1.10623 -2.58688 2.57757 -2.60183 -0.01176 -1.10541 0.00144 2.58753 0.00026 1.10711 -2.58998 2.60577 -2.57056 0.01553 0.00807 1.10559 -2.57289 -1.09779 -0.00028 2.60443 2.57207 -2.61360 -0.00889 1.10364 -0.00340 -2.59560 -0.00394 -1.11098 2.58001 -2.58923 2.58691 -0.00529 -0.00226 -1.10665 2.58664 1.10604 0.00165 -2.58823 -2.59016 2.58864 -0.00125 1.11322 0.00415 -2.37931 0.00883 -1.10024 2.79949 -2.58892 2.58520 0.20174 -0.00450 1.09660 -2.65150 -1.10289 -0.00180 2.53329 2.55016 -2.63193 -0.09684 -0.00069 -1.10491 2.59025 1.10532 0.00110 -2.58693 -2.60039 2.57857 -0.00945 -2.51693 1.42309 2.61672 -1.31469 0.06016 -1.10355 0.00321 2.59542 -0.00157 1.10519 -2.58578 2.62189 -2.55454 0.03767 3.10731 1.02088 -1.09122 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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2.61427 0.00908 -1.10391 0.00373 2.58979 0.00314 1.11078 -2.58634 2.59340 -2.58214 0.00392 -0.00373 1.10068 -2.60818 -1.10991 -0.00550 2.56883 2.58214 -2.59664 -0.02230 1.10317 0.00142 -2.62438 -0.00315 -1.10490 2.55248 -2.59244 2.58899 -0.03681 -1.11020 -0.00014 2.58585 0.00011 1.11017 -2.58703 2.58893 -2.58420 0.00179 -0.00151 1.10775 -2.55695 -1.11296 -0.00369 2.61479 2.54403 -2.62989 -0.01141 1.10819 -0.00162 -2.56588 -0.00002 -1.10983 2.60910 -2.62126 2.55211 -0.01214 -0.00545 -1.11446 2.37437 1.10024 -0.00877 -2.80313 -2.58686 2.58732 -0.20704 -1.09814 0.00372 2.65117 0.00195 1.10381 -2.53192 2.63894 -2.54239 0.10507 1.11138 0.00469 -2.58079 0.00534 -1.10135 2.59636 -2.56256 2.61393 0.02846 -0.00203 1.10847 -2.59046 -1.11126 -0.00076 2.58350 2.60438 -2.56830 0.01595 1.10953 -0.00021 -2.69401 -0.00939 -1.11913 2.47025 -2.58820 2.58524 -0.10856 -1.09986 0.00126 2.59877 0.01094 1.11206 -2.57362 2.57362 -2.60845 -0.01094 -1.10571 -0.00193 2.58815 0.00245 1.10623 -2.58688 2.57757 -2.60183 -0.01176 -1.10541 0.00144 2.58753 0.00026 1.10711 -2.58998 2.60577 -2.57056 0.01553 0.00807 1.10559 -2.57289 -1.09779 -0.00028 2.60443 2.57207 -2.61360 -0.00889 1.10364 -0.00340 -2.59560 -0.00394 -1.11098 2.58001 -2.58924 2.58691 -0.00529 -0.00226 -1.10665 2.58664 1.10604 0.00165 -2.58823 -2.59016 2.58864 -0.00125 1.11322 0.00415 -2.37931 0.00883 -1.10024 2.79948 -2.58892 2.58520 0.20174 -0.00450 1.09660 -2.65150 -1.10289 -0.00180 2.53329 2.55016 -2.63193 -0.09684 -0.00069 -1.10491 2.59025 1.10532 0.00110 -2.58693 -2.60039 2.57857 -0.00945 -2.51693 1.42309 2.61672 -1.31469 0.06016 -1.10355 0.00321 2.59542 -0.00157 1.10519 -2.58578 2.62189 -2.55454 0.03767 3.10731 1.02088 -1.09122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.302528e-13 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 R42 R43 R44 R45 R46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 24 24 24 24 2 5 8 9 12 14 3 7 8 12 15 7 8 10 11 16 5 6 9 10 11 21 6 9 12 23 7 11 12 19 11 12 18 9 10 13 10 28 11 22 20 17 25 26 27 28 1.7663 1.7721 1.776 1.7741 1.7703 2.1758 1.7771 1.7781 1.7825 1.7817 2.1626 1.7838 1.7761 1.7842 1.7853 2.1665 1.7759 1.781 1.7742 1.7784 1.7746 2.1731 1.7669 1.7752 1.771 2.1755 1.778 1.7766 1.7817 2.1626 1.7832 1.7828 2.1704 1.7747 1.779 2.1732 1.7778 1.8611 1.7844 2.1781 2.1663 2.1677 1.0877 1.086 1.0862 1.8066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 25 25 25 26 26 27 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 28 5 9 14 8 14 12 14 12 14 14 3 7 15 12 15 8 15 12 15 15 10 11 16 8 10 16 11 16 16 16 10 11 21 9 10 21 11 21 21 21 4 6 23 12 23 9 23 12 23 23 7 12 19 7 11 19 19 12 19 19 6 11 18 6 12 18 18 12 18 18 3 10 13 9 10 13 9 13 13 13 4 10 28 8 28 8 10 28 28 28 4 9 22 8 22 11 22 11 22 22 4 6 20 7 20 10 20 10 20 20 6 7 17 5 6 17 7 17 17 17 26 27 28 27 28 28 24 108.2456 108.4211 122.941 108.1661 121.0778 108.9722 120.854 108.5238 119.6765 122.6094 107.8714 107.823 120.6768 108.3422 122.6109 108.0809 122.665 108.1738 121.2736 121.166 108.1497 107.8406 121.5287 108.1109 108.0866 121.6315 107.8804 121.6311 121.7776 121.9783 108.0511 107.602 121.0372 107.7634 108.2393 123.5005 108.0613 119.5001 120.9582 123.6904 108.0111 108.1479 121.305 108.8475 121.021 108.3478 122.6981 108.4477 120.044 122.4175 108.0383 108.1417 121.2457 107.864 107.9133 120.6973 122.6676 108.3309 122.5037 121.2824 107.9193 107.8879 121.7956 107.8908 107.9931 121.8413 121.7521 107.9875 121.8198 121.5672 107.4861 107.9368 121.2091 107.6746 108.1381 123.2078 107.981 123.4461 119.9474 121.1914 107.9989 108.0728 113.5844 108.2116 123.79 108.0885 108.1082 113.0364 124.6473 131.8215 107.7447 107.4849 119.604 107.8342 122.6423 107.7902 122.7182 107.4639 124.9579 119.5435 107.863 107.8883 122.09 108.0917 121.5075 108.1667 121.4532 108.1025 121.7363 121.7341 107.5681 107.4372 121.4862 107.6118 107.598 122.1343 107.4706 121.4854 122.208 122.6279 110.4156 110.391 106.0112 109.5138 110.2994 110.1657 107.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 5 5 5 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 5 5 5 12 12 12 14 14 14 2 2 2 12 12 12 14 14 14 8 8 8 9 9 9 14 14 14 1 1 1 12 12 12 15 15 15 1 1 1 8 8 8 15 15 15 7 7 7 12 12 12 15 15 15 3 3 3 8 8 8 15 15 15 8 8 8 10 10 10 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 8 8 8 16 16 16 10 10 10 11 11 11 21 21 21 9 9 9 10 10 10 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 5 5 5 9 9 9 21 21 21 1 1 1 9 9 9 23 23 23 6 6 6 12 12 12 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 19 19 19 5 5 5 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 13 13 13 1 1 1 2 2 2 13 13 13 1 1 1 5 5 5 28 28 28 1 4 5 8 10 8 8 8 9 9 9 22 22 22 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 24 24 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 28 28 28 28 28 11 11 11 11 11 11 11 11 11 28 28 3 7 15 3 7 15 3 7 15 4 6 23 4 6 23 4 6 23 3 10 13 3 10 13 3 10 13 4 10 28 4 10 28 4 10 28 6 7 17 6 7 17 6 7 17 10 11 16 10 11 16 10 11 16 6 11 18 6 11 18 6 11 18 9 10 13 9 10 13 9 10 13 5 6 17 5 6 17 5 6 17 6 12 18 6 12 18 6 12 18 1 9 13 1 9 13 1 9 13 4 9 22 4 9 22 4 9 22 4 6 20 4 6 20 4 6 20 1 12 23 1 12 23 1 12 23 7 12 19 7 12 19 7 12 19 1 8 28 1 8 28 1 8 28 3 8 22 3 8 22 3 8 22 3 7 20 3 7 20 3 7 20 7 11 19 7 11 19 7 11 19 8 10 28 8 10 28 8 10 28 2 7 17 2 7 17 2 7 17 2 3 18 2 3 18 2 3 18 3 10 20 3 10 20 3 10 20 1 2 17 1 2 17 1 2 17 4 10 20 4 10 20 4 10 20 1 5 17 1 5 17 1 5 17 4 5 28 4 5 28 4 5 28 4 11 22 4 11 22 4 11 22 3 11 22 3 11 22 3 11 22 24 24 24 24 24 6 7 20 6 7 20 6 7 20 9 9 -63.5847 0.0389 148.2401 0.068 63.6916 -148.1072 146.9574 -149.419 -1.2178 63.8993 0.0481 -149.7991 -0.0733 -63.9245 146.2283 -145.9648 150.184 0.3368 63.7878 0.205 -146.1591 0.1345 -63.4484 150.1875 -150.2299 146.1873 -0.1768 -63.5615 -0.0176 155.1867 0.6035 64.1475 -140.6483 148.2849 -148.1711 7.0331 63.0683 -0.0028 -148.7736 -0.6577 -63.7289 147.5004 -147.1928 149.7361 0.9654 -0.0924 63.3273 -148.4443 -63.4214 -0.0017 148.2267 147.3321 -149.2481 -1.0197 -0.1106 -63.3466 148.2303 63.3672 0.1311 -148.292 -147.5397 149.2242 0.8011 -63.4521 -0.0173 149.9546 0.1491 63.5838 -146.4442 146.9402 -149.6251 0.3469 62.9118 0.0108 -149.2557 -0.4786 -63.3797 147.3539 -147.3124 149.7866 0.5201 -63.2494 0.2136 148.3842 0.1799 63.643 -148.1865 148.591 -147.9459 0.2246 -0.2139 63.0641 -149.4376 -63.5933 -0.3154 147.183 147.9458 -148.7763 -1.2779 63.2071 0.0814 -150.366 -0.1802 -63.306 146.2466 -148.5358 148.3384 -2.1089 -63.61 -0.0081 148.1581 0.0061 63.608 -148.2258 148.3345 -148.0636 0.1026 -0.0866 63.4695 -146.5025 -63.7678 -0.2116 149.8163 145.762 -150.6818 -0.6539 63.4945 -0.0931 -147.0138 -0.001 -63.5886 149.4907 -150.1873 146.225 -0.6957 -0.3121 -63.8536 136.0414 63.039 -0.5025 -160.6075 -148.216 148.2425 -11.8626 -62.9189 0.2129 151.901 0.112 63.2438 -145.068 151.2002 -145.668 6.0202 63.6772 0.2687 -147.8683 0.3057 -63.1028 148.7603 -146.8241 149.7674 1.6304 -0.1163 63.5108 -148.4222 -63.6707 -0.0435 148.0235 149.2199 -147.1529 0.9141 63.5713 -0.0122 -154.3555 -0.5382 -64.1217 141.535 -148.2931 148.1234 -6.2199 -63.0172 0.0722 148.8984 0.6271 63.7164 -147.4574 147.4577 -149.453 -0.6267 -63.3527 -0.1106 148.2899 0.1402 63.3823 -148.2173 147.6839 -149.074 -0.6736 -63.3354 0.0826 148.2547 0.0149 63.4328 -148.3951 149.2998 -147.2823 0.8899 0.4624 63.3454 -147.4157 -62.8988 -0.0159 149.223 147.3687 -149.7484 -0.5095 63.2339 -0.195 -148.7169 -0.2258 -63.6547 147.8234 -148.3522 148.2189 -0.303 -0.1297 -63.4066 148.2038 63.3716 0.0947 -148.2949 -148.4051 148.318 -0.0717 63.7827 0.2377 -136.3245 0.5058 -63.0392 160.3987 -148.3341 148.1209 11.5588 -0.2577 62.8305 -151.9196 -63.1912 -0.103 145.1469 146.1135 -150.7983 -5.5484 -0.0394 -63.3068 148.4104 63.3302 0.0628 -148.22 -148.9914 147.7412 -0.5416 -144.2094 81.537 149.927 -75.326 3.4469 -63.2285 0.1841 148.7068 -0.0897 63.3229 -148.1544 150.223 -146.3643 2.1584 178.0355 58.4921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.2499777855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1569.7568699999997 AuxInfo=1/0/N:24,7,2,3,12,11,6,8,1,10,5,4,9,18,15,16,17,20,19,13,14,22,23,21,28/E:(3,4,5,6,7)(8,9,10,11,12)(15,16,17,18,19)(20,21,22,23,24)/CRV:2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6/rA:28B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHHS/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s8;s1;s2;s3;s12;s7;s6;s11;s4;s10;s5;;s24;s24;s24;s9s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.776957 0.000000 2.883209 1.775568 0.000000 2.894676 3.387012 2.880786 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3.462476 5.545774 4.834764 4.859956 3.458601 3.442735 7.717541 6.547587 6.572115 6.587649 4.060025 4.087551 0.000000 5.537291 4.859986 3.462585 3.443843 4.840567 3.444650 3.454972 4.860112 4.851046 3.455946 2.166318 4.860206 6.593315 7.712244 6.591436 4.083514 6.581895 4.067081 4.069205 0.000000 4.833116 5.553530 4.872823 2.173148 3.443277 3.488121 4.891461 4.836769 3.415754 3.444017 3.485671 4.873280 6.503243 6.498123 7.715092 6.591598 6.582646 6.621474 4.102424 4.112661 0.000000 4.893869 4.863214 3.430310 3.476425 4.894227 4.861774 4.843245 3.478193 3.513172 2.178126 3.429480 5.573727 4.085769 6.595726 6.566184 4.002007 7.741408 6.531175 6.561381 3.998822 4.075866 0.000000 3.446629 4.857866 5.547959 3.445087 2.175469 3.465155 4.868383 4.843813 3.427960 4.845776 4.855796 3.464079 6.512913 4.025628 6.545438 7.714365 4.069436 6.588270 4.046272 6.559235 4.017572 6.600271 0.000000 4.460318 5.578111 5.192679 3.993373 4.489002 5.614679 6.193821 3.940868 2.963667 3.621627 5.217209 5.829494 4.099720 5.159067 7.249634 6.589447 7.690325 8.331496 7.313044 6.630923 4.197567 3.550892 5.225508 0.000000 5.252787 6.505674 6.243869 4.952018 5.285447 6.548082 7.200806 4.894770 3.885257 4.701000 6.271435 6.691407 4.817487 5.598288 8.084507 7.627304 8.427255 9.354716 8.161754 7.675964 4.931753 4.545380 5.679212 1.087738 0.000000 4.488353 5.356872 4.869070 4.308559 4.856544 5.854000 6.122179 3.603380 3.141056 3.468373 5.212477 5.939284 3.313325 5.207097 6.852146 5.988623 7.872769 8.202018 7.724861 6.614323 4.845239 3.145823 5.918797 1.086006 1.785138 0.000000 4.873691 5.859531 5.215298 3.704702 4.573088 5.451281 6.170064 4.281864 3.174110 3.485637 4.932969 5.995958 4.751835 5.898097 7.702120 6.582610 7.938257 8.252449 6.982216 6.061665 3.468254 3.107303 5.332959 1.086224 1.785050 1.774085 0.000000 3.041938 4.513723 4.637092 3.206888 3.033255 4.503974 5.219544 3.220062 1.861107 3.322194 4.631114 4.432691 3.948258 3.607470 6.208199 6.438184 6.082104 7.386543 6.192144 6.426023 3.910631 4.285410 3.601958 1.806643 2.351853 2.409299 2.407670 0.000000 CH3B12I11S(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 0 0 0 0 0 1569.7568699999997 AuxInfo=1/0/N:24,7,2,3,12,11,6,8,1,10,5,4,9,18,15,16,17,20,19,13,14,22,23,21,28/E:(3,4,5,6,7)(8,9,10,11,12)(15,16,17,18,19)(20,21,22,23,24)/CRV:2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6/rA:28B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHHS/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s8;s1;s2;s3;s12;s7;s6;s11;s4;s10;s5;;s24;s24;s24;s9s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0358346 0.0355492 0.0328407 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1192 1190 1190 1191 1192 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1192 1190 1190 1190 1192 MxSgAt= 28 MxSgA2= 28. 1 0.7528 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 12272 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 51271172096 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 256. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 42 IRICut= 105 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 42 NMatS0= 42 NMatT0= 0 NMatD0= 42 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.12% of shell-pairs survive, threshold= 0.20 IRatSp=82. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 3.55D-13 1.15D-09 XBig12= 3.60D-01 2.22D-01. AX will form 41 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.55D-13 1.15D-09 XBig12= 7.70D-02 6.75D-02. 81 vectors produced by pass 2 Test12= 3.55D-13 1.15D-09 XBig12= 3.84D-03 8.59D-03. 81 vectors produced by pass 3 Test12= 3.55D-13 1.15D-09 XBig12= 1.90D-04 1.56D-03. 81 vectors produced by pass 4 Test12= 3.55D-13 1.15D-09 XBig12= 5.78D-06 2.10D-04. 81 vectors produced by pass 5 Test12= 3.55D-13 1.15D-09 XBig12= 8.11D-08 1.96D-05. 81 vectors produced by pass 6 Test12= 3.55D-13 1.15D-09 XBig12= 1.37D-09 2.83D-06. 81 vectors produced by pass 7 Test12= 3.55D-13 1.15D-09 XBig12= 2.48D-11 2.84D-07. 64 vectors produced by pass 8 Test12= 3.55D-13 1.15D-09 XBig12= 2.62D-13 2.62D-08. 3 vectors produced by pass 9 Test12= 3.55D-13 1.15D-09 XBig12= 2.19D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 715 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 1493.922 156.124 1408.907 -147.747 -100.561 1967.943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B B B B B B B B B B B B I I I I I I I I I I I C H H H S 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 127 13 1 1 1 33 -0.00052 -0.00123 -0.00082 0.00049 -0.00089 -0.00143 -0.00064 -0.00042 -0.00576 -0.00078 -0.00146 -0.00087 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00600 0.00049 0.00551 0.00953 0.08964 -0.75200 -1.76504 -1.17911 0.70670 -1.26988 -2.05821 -0.92481 -0.59779 -8.26713 -1.11690 -2.08734 -1.25471 -0.00183 -0.01732 -0.02301 -0.00819 -0.00883 -0.00981 -0.02523 -0.02213 -0.04202 -0.00727 -0.00854 -6.74846 2.17238 24.60727 42.57927 30.78920 -0.26833 -0.62981 -0.42074 0.25217 -0.45312 -0.73442 -0.33000 -0.21331 -2.94992 -0.39854 -0.74481 -0.44771 -0.00065 -0.00618 -0.00821 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NGot= 51271172096 LenX= 51267923698 LenY= 51266458388 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4013.1539687 0.752618 0. 0.750005 2.355E-11 1.466E-7 -4.1209931,8.8721688,-4.7511757,-1.7670433,-0.2943791,-2.6459716 C01 [X(C1H3B12I11S1)] -0.0884795 1.2651421 -0.0624935 0.000000117 -0.000000073 0.000000017 0.000000069 -0.000000074 -0.000000021 -0.000000048 0.000000042 -0.000000027 -0.000000063 0.000000034 -0.000000066 0.000000077 -0.000000069 -0.000000074 0.000000016 -0.000000018 -0.000000201 0.000000013 -0.000000019 -0.000000169 0.000000013 -0.000000002 0.000000096 0.000000000 -0.000000007 0.000000112 -0.000000076 0.000000092 0.000000025 -0.000000085 0.000000086 -0.000000132 0.000000114 -0.000000125 -0.000000132 0.000000024 0.000000012 0.000000291 0.000000248 -0.000000234 0.000000125 0.000000145 -0.000000146 0.000000010 -0.000000129 0.000000126 0.000000006 0.000000233 -0.000000242 -0.000000241 0.000000008 -0.000000019 -0.000000326 0.000000014 -0.000000025 -0.000000394 -0.000000210 0.000000204 -0.000000244 -0.000000116 0.000000121 -0.000000096 -0.000000213 0.000000256 0.000000153 0.000000146 -0.000000151 -0.000000099 -0.000000069 0.000000051 0.000000271 -0.000000044 0.000000054 0.000000361 -0.000000082 0.000000078 0.000000337 -0.000000118 0.000000119 0.000000217 0.000000015 -0.000000072 0.000000200 1569.7568699999997 AuxInfo=1/0/N:24,7,2,3,12,11,6,8,1,10,5,4,9,18,15,16,17,20,19,13,14,22,23,21,28/E:(3,4,5,6,7)(8,9,10,11,12)(15,16,17,18,19)(20,21,22,23,24)/CRV:2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6/rA:28B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHHS/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s8;s1;s2;s3;s12;s7;s6;s11;s4;s10;s5;;s24;s24;s24;s9s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-PAUL11 HU716XARE [B12I11-C2H6S](1-); B-S-CH3 ES64L-G16RevC.02 78 C1[X(CH3B12I11S)] UB3LYP def2TZVPP Freq #P 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 0 0 0 0 0 1569.7568699999997 AuxInfo=1/0/N:24,7,2,3,12,11,6,8,1,10,5,4,9,18,15,16,17,20,19,13,14,22,23,21,28/E:(3,4,5,6,7)(8,9,10,11,12)(15,16,17,18,19)(20,21,22,23,24)/CRV:2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6/rA:28B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHHS/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s8;s1;s2;s3;s12;s7;s6;s11;s4;s10;s5;;s24;s24;s24;s9s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; [B12I11-C2H6S](1-); B-S-CH3 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 127 12 1 1 1 32 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 0 1 1 1 0 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 (Enter /software/all/Gaussian/g16.C02/bin/l101.exe) Structure from the checkpoint file: "/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12I11_CH3S_TZ.chk" 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 R42 R43 R44 R45 R46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 24 24 24 24 2 5 8 9 12 14 3 7 8 12 15 7 8 10 11 16 5 6 9 10 11 21 6 9 12 23 7 11 12 19 11 12 18 9 10 13 10 28 11 22 20 17 25 26 27 28 1.7663 1.7721 1.776 1.7741 1.7703 2.1758 1.7771 1.7781 1.7825 1.7817 2.1626 1.7838 1.7761 1.7842 1.7853 2.1665 1.7759 1.781 1.7742 1.7784 1.7746 2.1731 1.7669 1.7752 1.771 2.1755 1.778 1.7766 1.7817 2.1626 1.7832 1.7828 2.1704 1.7747 1.779 2.1732 1.7778 1.8611 1.7844 2.1781 2.1663 2.1677 1.0877 1.086 1.0862 1.8066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 25 25 25 26 26 27 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 28 5 9 14 8 14 12 14 12 14 14 3 7 15 12 15 8 15 12 15 15 10 11 16 8 10 16 11 16 16 16 10 11 21 9 10 21 11 21 21 21 4 6 23 12 23 9 23 12 23 23 7 12 19 7 11 19 19 12 19 19 6 11 18 6 12 18 18 12 18 18 3 10 13 9 10 13 9 13 13 13 4 10 28 8 28 8 10 28 28 28 4 9 22 8 22 11 22 11 22 22 4 6 20 7 20 10 20 10 20 20 6 7 17 5 6 17 7 17 17 17 26 27 28 27 28 28 24 108.2456 108.4211 122.941 108.1661 121.0778 108.9722 120.854 108.5238 119.6765 122.6094 107.8714 107.823 120.6768 108.3422 122.6109 108.0809 122.665 108.1738 121.2736 121.166 108.1497 107.8406 121.5287 108.1109 108.0866 121.6315 107.8804 121.6311 121.7776 121.9783 108.0511 107.602 121.0372 107.7634 108.2393 123.5005 108.0613 119.5001 120.9582 123.6904 108.0111 108.1479 121.305 108.8475 121.021 108.3478 122.6981 108.4477 120.044 122.4175 108.0383 108.1417 121.2457 107.864 107.9133 120.6973 122.6676 108.3309 122.5037 121.2824 107.9193 107.8879 121.7956 107.8908 107.9931 121.8413 121.7521 107.9875 121.8198 121.5672 107.4861 107.9368 121.2091 107.6746 108.1381 123.2078 107.981 123.4461 119.9474 121.1914 107.9989 108.0728 113.5844 108.2116 123.79 108.0885 108.1082 113.0364 124.6473 131.8215 107.7447 107.4849 119.604 107.8342 122.6423 107.7902 122.7182 107.4639 124.9579 119.5435 107.863 107.8883 122.09 108.0917 121.5075 108.1667 121.4532 108.1025 121.7363 121.7341 107.5681 107.4372 121.4862 107.6118 107.598 122.1343 107.4706 121.4854 122.208 122.6279 110.4156 110.391 106.0112 109.5138 110.2994 110.1657 107.7994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 5 5 5 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 5 5 5 12 12 12 14 14 14 2 2 2 12 12 12 14 14 14 8 8 8 9 9 9 14 14 14 1 1 1 12 12 12 15 15 15 1 1 1 8 8 8 15 15 15 7 7 7 12 12 12 15 15 15 3 3 3 8 8 8 15 15 15 8 8 8 10 10 10 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 8 8 8 16 16 16 10 10 10 11 11 11 21 21 21 9 9 9 10 10 10 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 5 5 5 9 9 9 21 21 21 1 1 1 9 9 9 23 23 23 6 6 6 12 12 12 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 19 19 19 5 5 5 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 13 13 13 1 1 1 2 2 2 13 13 13 1 1 1 5 5 5 28 28 28 1 4 5 8 10 8 8 8 9 9 9 22 22 22 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 24 24 24 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 28 28 28 28 28 11 11 11 11 11 11 11 11 11 28 28 28 3 7 15 3 7 15 3 7 15 4 6 23 4 6 23 4 6 23 3 10 13 3 10 13 3 10 13 4 10 28 4 10 28 4 10 28 6 7 17 6 7 17 6 7 17 10 11 16 10 11 16 10 11 16 6 11 18 6 11 18 6 11 18 9 10 13 9 10 13 9 10 13 5 6 17 5 6 17 5 6 17 6 12 18 6 12 18 6 12 18 1 9 13 1 9 13 1 9 13 4 9 22 4 9 22 4 9 22 4 6 20 4 6 20 4 6 20 1 12 23 1 12 23 1 12 23 7 12 19 7 12 19 7 12 19 1 8 28 1 8 28 1 8 28 3 8 22 3 8 22 3 8 22 3 7 20 3 7 20 3 7 20 7 11 19 7 11 19 7 11 19 8 10 28 8 10 28 8 10 28 2 7 17 2 7 17 2 7 17 2 3 18 2 3 18 2 3 18 3 10 20 3 10 20 3 10 20 1 2 17 1 2 17 1 2 17 4 10 20 4 10 20 4 10 20 1 5 17 1 5 17 1 5 17 4 5 28 4 5 28 4 5 28 4 11 22 4 11 22 4 11 22 3 11 22 3 11 22 3 11 22 24 24 24 24 24 6 7 20 6 7 20 6 7 20 9 9 9 -63.5847 0.0389 148.2401 0.068 63.6916 -148.1072 146.9574 -149.419 -1.2178 63.8993 0.0481 -149.7991 -0.0733 -63.9245 146.2283 -145.9648 150.184 0.3368 63.7878 0.205 -146.1591 0.1345 -63.4484 150.1875 -150.2299 146.1873 -0.1768 -63.5615 -0.0176 155.1867 0.6035 64.1475 -140.6483 148.2849 -148.1711 7.0331 63.0683 -0.0028 -148.7736 -0.6577 -63.7289 147.5004 -147.1928 149.7361 0.9654 -0.0924 63.3273 -148.4443 -63.4214 -0.0017 148.2267 147.3321 -149.2481 -1.0197 -0.1106 -63.3466 148.2303 63.3672 0.1311 -148.292 -147.5397 149.2242 0.8011 -63.4521 -0.0173 149.9546 0.1491 63.5838 -146.4442 146.9402 -149.6251 0.3469 62.9118 0.0108 -149.2557 -0.4786 -63.3797 147.3539 -147.3124 149.7866 0.5201 -63.2494 0.2136 148.3842 0.1799 63.643 -148.1865 148.591 -147.9459 0.2246 -0.2139 63.0641 -149.4376 -63.5933 -0.3154 147.183 147.9458 -148.7763 -1.2779 63.2071 0.0814 -150.366 -0.1802 -63.306 146.2466 -148.5358 148.3384 -2.1089 -63.61 -0.0081 148.1581 0.0061 63.608 -148.2258 148.3345 -148.0636 0.1026 -0.0866 63.4695 -146.5025 -63.7678 -0.2116 149.8163 145.762 -150.6818 -0.6539 63.4945 -0.0931 -147.0138 -0.001 -63.5886 149.4907 -150.1873 146.225 -0.6957 -0.3121 -63.8536 136.0414 63.039 -0.5025 -160.6075 -148.216 148.2425 -11.8626 -62.9189 0.2129 151.901 0.112 63.2438 -145.068 151.2002 -145.668 6.0202 63.6772 0.2687 -147.8683 0.3057 -63.1028 148.7603 -146.8241 149.7674 1.6304 -0.1163 63.5108 -148.4222 -63.6707 -0.0435 148.0235 149.2199 -147.1529 0.9141 63.5713 -0.0122 -154.3555 -0.5382 -64.1217 141.535 -148.2931 148.1234 -6.2199 -63.0172 0.0722 148.8984 0.6271 63.7164 -147.4574 147.4577 -149.453 -0.6267 -63.3527 -0.1106 148.2899 0.1402 63.3823 -148.2173 147.6839 -149.074 -0.6736 -63.3354 0.0826 148.2547 0.0149 63.4328 -148.3951 149.2998 -147.2823 0.8899 0.4624 63.3454 -147.4157 -62.8988 -0.0159 149.223 147.3687 -149.7484 -0.5095 63.2339 -0.195 -148.7169 -0.2258 -63.6547 147.8234 -148.3522 148.2189 -0.303 -0.1297 -63.4066 148.2038 63.3716 0.0947 -148.2949 -148.4051 148.318 -0.0717 63.7827 0.2377 -136.3245 0.5058 -63.0392 160.3987 -148.3341 148.1209 11.5588 -0.2577 62.8305 -151.9196 -63.1912 -0.103 145.1469 146.1135 -150.7983 -5.5484 -0.0394 -63.3068 148.4104 63.3302 0.0628 -148.22 -148.9914 147.7412 -0.5416 -144.2094 81.537 149.927 -75.326 3.4469 -63.2285 0.1841 148.7068 -0.0897 63.3229 -148.1544 150.223 -146.3643 2.1584 178.0355 58.4921 -62.5225 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00590 0.01162 0.01185 0.01191 0.01208 0.01237 0.01414 0.01441 0.01466 0.01503 0.01517 0.01543 0.01554 0.01780 0.01870 0.01945 0.01962 0.01990 0.02026 0.02047 0.02088 0.02096 0.02138 0.02189 0.02208 0.02276 0.02310 0.02325 0.02385 0.02485 0.02524 0.02660 0.02696 0.02845 0.03419 0.03485 0.03502 0.03535 0.03545 0.03623 0.03650 0.03728 0.06245 0.06363 0.06422 0.06462 0.06696 0.06831 0.06905 0.07605 0.07614 0.08427 0.08472 0.08656 0.08700 0.08830 0.09071 0.10525 0.13328 0.13443 0.13719 0.13799 0.13908 0.13979 0.14070 0.14133 0.14153 0.14245 0.14248 0.14315 0.14379 0.16793 0.22185 0.33715 0.34233 0.34703 0.37084 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 3.33781 3.34879 3.35620 3.35262 3.34547 4.11165 3.35817 3.36007 3.36845 3.36687 4.08677 3.37097 3.35627 3.37159 3.37373 4.09401 3.35600 3.36560 3.35270 3.36064 3.35342 4.10665 3.33887 3.35460 3.34668 4.11104 3.35991 3.35725 3.36687 4.08666 3.36981 3.36892 4.10144 3.35368 3.36180 4.10673 3.35960 3.51698 3.37207 4.11606 4.09375 4.09635 2.05553 2.05225 2.05267 3.41406 1.88924 1.89231 2.14573 1.88785 2.11321 1.90192 2.10930 1.89410 2.08875 2.13994 1.88271 1.88187 2.10621 1.89093 2.13996 1.88637 2.14091 1.88799 2.11662 2.11475 1.88757 1.88217 2.12108 1.88689 1.88647 2.12287 1.88287 2.12286 2.12542 2.12892 1.88585 1.87801 2.11250 1.88083 1.88913 2.15549 1.88603 2.08567 2.11112 2.15881 1.88515 1.88754 2.11717 1.89975 2.11222 1.89103 2.14149 1.89277 2.09516 2.13659 1.88562 1.88743 2.11614 1.88258 1.88344 2.10656 2.14095 1.89073 2.13809 2.11678 1.88355 1.88300 2.12573 1.88305 1.88484 2.12653 2.12497 1.88474 2.12616 2.12175 1.87599 1.88385 2.11550 1.87928 1.88737 2.15038 1.88462 2.15454 2.09348 2.11519 1.88494 1.88623 1.98242 1.88865 2.16054 1.88650 1.88684 1.97286 2.17551 2.30072 1.88050 1.87597 2.08748 1.88206 2.14051 1.88129 2.14184 1.87560 2.18093 2.08643 1.88256 1.88301 2.13087 1.88656 2.12071 1.88787 2.11976 1.88675 2.12470 2.12466 1.87742 1.87513 2.12033 1.87818 1.87794 2.13165 1.87572 2.12032 2.13293 2.14026 1.92712 1.92669 1.85025 1.91138 1.92509 1.92275 1.88145 -1.10976 0.00068 2.58728 0.00119 1.11163 -2.58496 2.56489 -2.60785 -0.02125 1.11525 0.00084 -2.61449 -0.00128 -1.11569 2.55217 -2.54757 2.62121 0.00588 1.11331 0.00358 -2.55096 0.00235 -1.10738 2.62127 -2.62201 2.55145 -0.00309 -1.10936 -0.00031 2.70852 0.01053 1.11959 -2.45478 2.58806 -2.58607 0.12275 1.10075 -0.00005 -2.59659 -0.01148 -1.11228 2.57437 -2.56900 2.61339 0.01685 -0.00161 1.10527 -2.59084 -1.10691 -0.00003 2.58704 2.57143 -2.60487 -0.01780 -0.00193 -1.10561 2.58711 1.10597 0.00229 -2.58818 -2.57505 2.60445 0.01398 -1.10745 -0.00030 2.61720 0.00260 1.10975 -2.55593 2.56459 -2.61145 0.00605 1.09802 0.00019 -2.60500 -0.00835 -1.10618 2.57181 -2.57109 2.61427 0.00908 -1.10391 0.00373 2.58979 0.00314 1.11078 -2.58634 2.59340 -2.58214 0.00392 -0.00373 1.10068 -2.60818 -1.10991 -0.00550 2.56883 2.58214 -2.59664 -0.02230 1.10317 0.00142 -2.62438 -0.00315 -1.10490 2.55248 -2.59244 2.58899 -0.03681 -1.11020 -0.00014 2.58585 0.00011 1.11017 -2.58703 2.58893 -2.58420 0.00179 -0.00151 1.10775 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-1.10983 2.60910 -2.62126 2.55211 -0.01214 -0.00545 -1.11446 2.37437 1.10024 -0.00877 -2.80313 -2.58686 2.58732 -0.20704 -1.09814 0.00372 2.65117 0.00195 1.10381 -2.53192 2.63894 -2.54239 0.10507 1.11138 0.00469 -2.58079 0.00534 -1.10135 2.59636 -2.56256 2.61393 0.02846 -0.00203 1.10847 -2.59046 -1.11126 -0.00076 2.58350 2.60438 -2.56830 0.01595 1.10953 -0.00021 -2.69401 -0.00939 -1.11913 2.47025 -2.58820 2.58524 -0.10856 -1.09986 0.00126 2.59877 0.01094 1.11206 -2.57362 2.57362 -2.60845 -0.01094 -1.10571 -0.00193 2.58815 0.00245 1.10623 -2.58688 2.57757 -2.60183 -0.01176 -1.10541 0.00144 2.58753 0.00026 1.10711 -2.58998 2.60577 -2.57056 0.01553 0.00807 1.10559 -2.57289 -1.09779 -0.00028 2.60443 2.57207 -2.61360 -0.00889 1.10364 -0.00340 -2.59560 -0.00394 -1.11098 2.58001 -2.58924 2.58691 -0.00529 -0.00226 -1.10665 2.58664 1.10604 0.00165 -2.58823 -2.59016 2.58864 -0.00125 1.11322 0.00415 -2.37931 0.00883 -1.10024 2.79948 -2.58892 2.58520 0.20174 -0.00450 1.09660 -2.65150 -1.10289 -0.00180 2.53329 2.55016 -2.63193 -0.09684 -0.00069 -1.10491 2.59025 1.10532 0.00110 -2.58693 -2.60039 2.57857 -0.00945 -2.51693 1.42309 2.61672 -1.31469 0.06016 -1.10355 0.00321 2.59542 -0.00157 1.10519 -2.58578 2.62189 -2.55454 0.03767 3.10731 1.02088 -1.09122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.446132e-13 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 R42 R43 R44 R45 R46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 24 24 24 24 2 5 8 9 12 14 3 7 8 12 15 7 8 10 11 16 5 6 9 10 11 21 6 9 12 23 7 11 12 19 11 12 18 9 10 13 10 28 11 22 20 17 25 26 27 28 1.7663 1.7721 1.776 1.7741 1.7703 2.1758 1.7771 1.7781 1.7825 1.7817 2.1626 1.7838 1.7761 1.7842 1.7853 2.1665 1.7759 1.781 1.7742 1.7784 1.7746 2.1731 1.7669 1.7752 1.771 2.1755 1.778 1.7766 1.7817 2.1626 1.7832 1.7828 2.1704 1.7747 1.779 2.1732 1.7778 1.8611 1.7844 2.1781 2.1663 2.1677 1.0877 1.086 1.0862 1.8066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 25 25 25 26 26 27 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 28 5 9 14 8 14 12 14 12 14 14 3 7 15 12 15 8 15 12 15 15 10 11 16 8 10 16 11 16 16 16 10 11 21 9 10 21 11 21 21 21 4 6 23 12 23 9 23 12 23 23 7 12 19 7 11 19 19 12 19 19 6 11 18 6 12 18 18 12 18 18 3 10 13 9 10 13 9 13 13 13 4 10 28 8 28 8 10 28 28 28 4 9 22 8 22 11 22 11 22 22 4 6 20 7 20 10 20 10 20 20 6 7 17 5 6 17 7 17 17 17 26 27 28 27 28 28 24 108.2456 108.4211 122.941 108.1661 121.0778 108.9722 120.854 108.5238 119.6765 122.6094 107.8714 107.823 120.6768 108.3422 122.6109 108.0809 122.665 108.1738 121.2736 121.166 108.1497 107.8406 121.5287 108.1109 108.0866 121.6315 107.8804 121.6311 121.7776 121.9783 108.0511 107.602 121.0372 107.7634 108.2393 123.5005 108.0613 119.5001 120.9582 123.6904 108.0111 108.1479 121.305 108.8475 121.021 108.3478 122.6981 108.4477 120.044 122.4175 108.0383 108.1417 121.2457 107.864 107.9133 120.6973 122.6676 108.3309 122.5037 121.2824 107.9193 107.8879 121.7956 107.8908 107.9931 121.8413 121.7521 107.9875 121.8198 121.5672 107.4861 107.9368 121.2091 107.6746 108.1381 123.2078 107.981 123.4461 119.9474 121.1914 107.9989 108.0728 113.5844 108.2116 123.79 108.0885 108.1082 113.0364 124.6473 131.8215 107.7447 107.4849 119.604 107.8342 122.6423 107.7902 122.7182 107.4639 124.9579 119.5435 107.863 107.8883 122.09 108.0917 121.5075 108.1667 121.4532 108.1025 121.7363 121.7341 107.5681 107.4372 121.4862 107.6118 107.598 122.1343 107.4706 121.4854 122.208 122.6279 110.4156 110.391 106.0112 109.5138 110.2994 110.1657 107.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 5 5 5 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 5 5 5 12 12 12 14 14 14 2 2 2 12 12 12 14 14 14 8 8 8 9 9 9 14 14 14 1 1 1 12 12 12 15 15 15 1 1 1 8 8 8 15 15 15 7 7 7 12 12 12 15 15 15 3 3 3 8 8 8 15 15 15 8 8 8 10 10 10 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 8 8 8 16 16 16 10 10 10 11 11 11 21 21 21 9 9 9 10 10 10 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 5 5 5 9 9 9 21 21 21 1 1 1 9 9 9 23 23 23 6 6 6 12 12 12 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 5 5 5 19 19 19 5 5 5 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 13 13 13 1 1 1 2 2 2 13 13 13 1 1 1 5 5 5 28 28 28 1 4 5 8 10 8 8 8 9 9 9 22 22 22 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 24 24 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 28 28 28 28 28 11 11 11 11 11 11 11 11 11 28 28 3 7 15 3 7 15 3 7 15 4 6 23 4 6 23 4 6 23 3 10 13 3 10 13 3 10 13 4 10 28 4 10 28 4 10 28 6 7 17 6 7 17 6 7 17 10 11 16 10 11 16 10 11 16 6 11 18 6 11 18 6 11 18 9 10 13 9 10 13 9 10 13 5 6 17 5 6 17 5 6 17 6 12 18 6 12 18 6 12 18 1 9 13 1 9 13 1 9 13 4 9 22 4 9 22 4 9 22 4 6 20 4 6 20 4 6 20 1 12 23 1 12 23 1 12 23 7 12 19 7 12 19 7 12 19 1 8 28 1 8 28 1 8 28 3 8 22 3 8 22 3 8 22 3 7 20 3 7 20 3 7 20 7 11 19 7 11 19 7 11 19 8 10 28 8 10 28 8 10 28 2 7 17 2 7 17 2 7 17 2 3 18 2 3 18 2 3 18 3 10 20 3 10 20 3 10 20 1 2 17 1 2 17 1 2 17 4 10 20 4 10 20 4 10 20 1 5 17 1 5 17 1 5 17 4 5 28 4 5 28 4 5 28 4 11 22 4 11 22 4 11 22 3 11 22 3 11 22 3 11 22 24 24 24 24 24 6 7 20 6 7 20 6 7 20 9 9 -63.5847 0.0389 148.2401 0.068 63.6916 -148.1072 146.9574 -149.419 -1.2178 63.8993 0.0481 -149.7991 -0.0733 -63.9245 146.2283 -145.9648 150.184 0.3368 63.7878 0.205 -146.1591 0.1345 -63.4484 150.1875 -150.2299 146.1873 -0.1768 -63.5615 -0.0176 155.1867 0.6035 64.1475 -140.6483 148.2849 -148.1711 7.0331 63.0683 -0.0028 -148.7736 -0.6577 -63.7289 147.5004 -147.1928 149.7361 0.9654 -0.0924 63.3273 -148.4443 -63.4214 -0.0017 148.2267 147.3321 -149.2481 -1.0197 -0.1106 -63.3466 148.2303 63.3672 0.1311 -148.292 -147.5397 149.2242 0.8011 -63.4521 -0.0173 149.9546 0.1491 63.5838 -146.4442 146.9402 -149.6251 0.3469 62.9118 0.0108 -149.2557 -0.4786 -63.3797 147.3539 -147.3124 149.7866 0.5201 -63.2494 0.2136 148.3842 0.1799 63.643 -148.1865 148.591 -147.9459 0.2246 -0.2139 63.0641 -149.4376 -63.5933 -0.3154 147.183 147.9458 -148.7763 -1.2779 63.2071 0.0814 -150.366 -0.1802 -63.306 146.2466 -148.5358 148.3384 -2.1089 -63.61 -0.0081 148.1581 0.0061 63.608 -148.2258 148.3345 -148.0636 0.1026 -0.0866 63.4695 -146.5025 -63.7678 -0.2116 149.8163 145.762 -150.6818 -0.6539 63.4945 -0.0931 -147.0138 -0.001 -63.5886 149.4907 -150.1873 146.225 -0.6957 -0.3121 -63.8536 136.0414 63.039 -0.5025 -160.6075 -148.216 148.2425 -11.8626 -62.9189 0.2129 151.901 0.112 63.2438 -145.068 151.2002 -145.668 6.0202 63.6772 0.2687 -147.8683 0.3057 -63.1028 148.7603 -146.8241 149.7674 1.6304 -0.1163 63.5108 -148.4222 -63.6707 -0.0435 148.0235 149.2199 -147.1529 0.9141 63.5713 -0.0122 -154.3555 -0.5382 -64.1217 141.535 -148.2931 148.1234 -6.2199 -63.0172 0.0722 148.8984 0.6271 63.7164 -147.4574 147.4577 -149.453 -0.6267 -63.3527 -0.1106 148.2899 0.1402 63.3823 -148.2173 147.6839 -149.074 -0.6736 -63.3354 0.0826 148.2547 0.0149 63.4328 -148.3951 149.2998 -147.2823 0.8899 0.4624 63.3454 -147.4157 -62.8988 -0.0159 149.223 147.3687 -149.7484 -0.5095 63.2339 -0.195 -148.7169 -0.2258 -63.6547 147.8234 -148.3522 148.2189 -0.303 -0.1297 -63.4066 148.2038 63.3716 0.0947 -148.2949 -148.4051 148.318 -0.0717 63.7827 0.2377 -136.3245 0.5058 -63.0392 160.3987 -148.3341 148.1209 11.5588 -0.2577 62.8305 -151.9196 -63.1912 -0.103 145.1469 146.1135 -150.7983 -5.5484 -0.0394 -63.3068 148.4104 63.3302 0.0628 -148.22 -148.9914 147.7412 -0.5416 -144.2094 81.537 149.927 -75.326 3.4469 -63.2285 0.1841 148.7068 -0.0897 63.3229 -148.1544 150.223 -146.3643 2.1584 178.0355 58.4921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 0.10000e-02 0.10000e-05 F 1210 A 1037 A 1037 1982 1210 181 180 7119.9265043796 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.2513970350 0.000000 1.766292 0.000000 2.864305 1.777065 0.000000 2.870613 3.381522 2.877486 0.000000 1.772105 2.867077 3.372991 1.775916 0.000000 2.865760 2.875439 2.879585 1.781000 1.766853 0.000000 2.864238 1.778071 1.783840 2.879981 2.865369 1.777988 0.000000 1.776024 1.782509 1.776061 2.874938 2.873517 3.383494 2.882048 0.000000 1.774128 2.871892 2.872276 1.774170 1.775179 2.871874 3.378825 1.774694 0.000000 2.874915 2.883834 1.784170 1.778372 2.876410 2.883955 2.888164 1.778990 1.777824 0.000000 3.370994 2.879104 1.785303 1.774552 2.865125 1.776578 1.783227 2.879023 2.872093 1.784421 0.000000 1.770345 1.781671 2.885312 2.884848 1.770989 1.781672 1.782758 2.886657 2.877033 3.397217 2.884714 0.000000 3.446280 3.484708 3.483061 4.841873 4.839712 5.555879 4.889426 2.173188 3.423872 3.448482 4.874186 4.873550 0.000000 2.175790 3.468919 4.856540 4.837852 3.443121 4.857225 4.871065 3.442661 3.421098 4.841370 5.546058 3.466961 4.017963 0.000000 3.419716 2.162627 3.460820 5.543841 4.831401 4.854946 3.462559 3.443348 4.834858 4.861192 4.868742 3.440843 4.095513 4.053126 0.000000 4.841796 3.446443 2.166459 4.858280 5.539433 4.858796 3.453875 3.447295 4.852811 3.456581 3.460866 4.860586 4.110334 6.564251 4.075675 0.000000 3.441176 3.461477 4.872814 4.863213 3.441706 3.462693 3.470509 4.863910 4.848346 5.564765 4.872739 2.167696 6.580012 4.075216 4.053944 6.581206 0.000000 4.846834 3.455251 3.460889 4.862483 4.847363 3.454460 2.170387 4.864890 5.549211 4.870335 3.460015 3.455419 6.617174 6.594351 4.089004 4.065081 4.087800 0.000000 4.831626 4.855778 4.868364 3.441556 3.420475 2.162567 3.462476 5.545774 4.834764 4.859956 3.458601 3.442735 7.717541 6.547587 6.572115 6.587649 4.060025 4.087551 0.000000 5.537291 4.859986 3.462585 3.443843 4.840567 3.444650 3.454972 4.860112 4.851046 3.455946 2.166318 4.860206 6.593315 7.712244 6.591436 4.083514 6.581895 4.067081 4.069205 0.000000 4.833116 5.553530 4.872823 2.173148 3.443277 3.488121 4.891461 4.836769 3.415754 3.444017 3.485671 4.873280 6.503243 6.498123 7.715092 6.591598 6.582646 6.621474 4.102424 4.112661 0.000000 4.893869 4.863214 3.430310 3.476425 4.894227 4.861774 4.843245 3.478193 3.513172 2.178126 3.429480 5.573727 4.085769 6.595726 6.566184 4.002007 7.741408 6.531175 6.561381 3.998822 4.075866 0.000000 3.446629 4.857866 5.547959 3.445087 2.175469 3.465155 4.868383 4.843813 3.427960 4.845776 4.855796 3.464079 6.512913 4.025628 6.545438 7.714365 4.069436 6.588270 4.046272 6.559235 4.017572 6.600271 0.000000 4.460318 5.578111 5.192679 3.993373 4.489002 5.614679 6.193821 3.940868 2.963667 3.621627 5.217209 5.829494 4.099720 5.159067 7.249634 6.589447 7.690325 8.331496 7.313044 6.630923 4.197567 3.550892 5.225508 0.000000 5.252787 6.505674 6.243869 4.952018 5.285447 6.548082 7.200806 4.894770 3.885257 4.701000 6.271435 6.691407 4.817487 5.598288 8.084507 7.627304 8.427255 9.354716 8.161754 7.675964 4.931753 4.545380 5.679212 1.087738 0.000000 4.488353 5.356872 4.869070 4.308559 4.856544 5.854000 6.122179 3.603380 3.141056 3.468373 5.212477 5.939284 3.313325 5.207097 6.852146 5.988623 7.872769 8.202018 7.724861 6.614323 4.845239 3.145823 5.918797 1.086006 1.785138 0.000000 4.873691 5.859531 5.215298 3.704702 4.573088 5.451281 6.170064 4.281864 3.174110 3.485637 4.932969 5.995958 4.751835 5.898097 7.702120 6.582610 7.938257 8.252449 6.982216 6.061665 3.468254 3.107303 5.332959 1.086224 1.785050 1.774085 0.000000 3.041938 4.513723 4.637092 3.206888 3.033255 4.503974 5.219544 3.220062 1.861107 3.322194 4.631114 4.432691 3.948258 3.607470 6.208199 6.438184 6.082104 7.386543 6.192144 6.426023 3.910631 4.285410 3.601958 1.806643 2.351853 2.409299 2.407670 0.000000 CH3B12I11S(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 0 0 0 0 0 1569.7568699999997 AuxInfo=1/0/N:24,7,2,3,12,11,6,8,1,10,5,4,9,18,15,16,17,20,19,13,14,22,23,21,28/E:(3,4,5,6,7)(8,9,10,11,12)(15,16,17,18,19)(20,21,22,23,24)/CRV:2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6/rA:28B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHHS/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s8;s1;s2;s3;s12;s7;s6;s11;s4;s10;s5;;s24;s24;s24;s9s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0358346 0.0355492 0.0328407 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1192 1190 1190 1190 1192 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -4013.15396869626 -4013.15396869639 -0.000000000136 -4013.15396869631 0.000000000080 -4013.15396869649 -0.000000000176 -4013.15396869648 0.000000000007 -4013.15396870 5 0.7526 1.983072298633e+03 -2.294740817701e+04 9.831506802331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 51271172096 LenX= 51267923698 LenY= 51266458388 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7526 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 12272 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 51271172096 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 256. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 42 IRICut= 105 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 42 NMatS0= 42 NMatT0= 0 NMatD0= 42 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.35% of shell-pairs survive, threshold= 0.20 IRatSp=82. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.55D-13 1.15D-09 XBig12= 1.50D+04 1.01D+02. AX will form 41 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.55D-13 1.15D-09 XBig12= 4.85D+03 1.48D+01. 84 vectors produced by pass 2 Test12= 3.55D-13 1.15D-09 XBig12= 3.40D+02 3.21D+00. 84 vectors produced by pass 3 Test12= 3.55D-13 1.15D-09 XBig12= 1.22D+01 5.61D-01. 84 vectors produced by pass 4 Test12= 3.55D-13 1.15D-09 XBig12= 3.94D-01 9.90D-02. 84 vectors produced by pass 5 Test12= 3.55D-13 1.15D-09 XBig12= 7.93D-03 1.11D-02. 84 vectors produced by pass 6 Test12= 3.55D-13 1.15D-09 XBig12= 1.19D-04 9.70D-04. 84 vectors produced by pass 7 Test12= 3.55D-13 1.15D-09 XBig12= 1.32D-06 1.00D-04. 61 vectors produced by pass 8 Test12= 3.55D-13 1.15D-09 XBig12= 1.05D-08 7.99D-06. 3 vectors produced by pass 9 Test12= 3.55D-13 1.15D-09 XBig12= 8.11D-11 6.77D-07. 3 vectors produced by pass 10 Test12= 3.55D-13 1.15D-09 XBig12= 7.39D-13 8.18D-08. 3 vectors produced by pass 11 Test12= 3.55D-13 1.15D-09 XBig12= 6.16D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-13 Solved reduced A of dimension 742 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 675.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 658.984 5.406 647.362 12.474 1.559 720.662 1414.113 24.264 1453.427 60.491 11.152 1913.979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B B B B B B B B B B B B I I I I I I I I I I I C H H H S 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 127 13 1 1 1 33 -0.00089 -0.00143 -0.00103 -0.00003 -0.00096 -0.00147 -0.00069 -0.00011 -0.00578 -0.00069 -0.00110 -0.00100 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00628 -0.00004 0.00705 0.00775 0.08166 -1.27161 -2.04487 -1.47795 -0.04221 -1.38081 -2.10195 -0.98345 -0.15935 -8.29249 -0.99042 -1.57996 -1.43383 -0.00779 -0.03233 -0.02734 -0.01190 -0.00850 -0.00983 -0.02768 -0.01352 -0.01208 -0.00619 -0.02785 -7.05622 -0.15720 31.50749 34.63993 28.04799 -0.45374 -0.72966 -0.52737 -0.01506 -0.49271 -0.75003 -0.35092 -0.05686 -2.95897 -0.35341 -0.56377 -0.51163 -0.00278 -0.01153 -0.00976 -0.00425 -0.00303 -0.00351 -0.00988 -0.00482 -0.00431 -0.00221 -0.00994 -2.51783 -0.05609 11.24266 12.36039 10.00822 -0.42416 -0.68209 -0.49299 -0.01408 -0.46059 -0.70113 -0.32804 -0.05315 -2.76608 -0.33037 -0.52702 -0.47828 -0.00260 -0.01078 -0.00912 -0.00397 -0.00284 -0.00328 -0.00923 -0.00451 -0.00403 -0.00207 -0.00929 -2.35370 -0.05244 10.50977 11.55464 9.35580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.002522 -0.001570 -0.000299 -0.005485 -0.002073 -0.001569 -0.003342 -0.004634 -0.004791 -0.000171 -0.000427 -0.000653 -0.004947 -0.018296 -0.017284 -0.007344 -0.005682 -0.007137 -0.017667 -0.008347 -0.007715 -0.003513 -0.015667 -0.004601 -0.000310 0.004456 0.004623 -1.029690 -0.003597 -0.001042 -0.000489 -0.001169 -0.003005 -0.000946 0.005064 -0.001278 -0.001414 -0.000896 -0.000559 -0.000436 -0.001592 -0.000723 -0.010137 0.001965 0.010861 0.013514 -0.009942 0.001330 -0.002296 0.008004 0.001260 0.014689 -0.002601 -0.001709 -0.001667 2.029741 0.006119 0.002612 0.000788 0.006654 0.005077 0.002514 -0.001722 0.005912 0.006205 0.001066 0.000986 0.001090 0.006539 0.019020 0.027421 0.005380 -0.005179 -0.006376 0.027609 0.007017 0.010011 -0.004491 0.014407 -0.010088 0.002912 -0.002747 -0.002956 -1.000051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.001528 0.000050 -0.000072 0.000883 -0.001109 -0.000036 0.000325 -0.001043 0.000242 -0.000043 0.000173 0.000040 -0.001618 0.008752 0.001188 0.000401 0.000295 0.000068 -0.000642 -0.000582 0.002064 -0.000624 -0.007367 0.001000 -0.000179 -0.003824 0.003684 0.101043 -0.003728 -0.000652 0.000746 0.001434 -0.003161 -0.000618 0.000152 0.001947 0.002356 0.001609 0.000663 -0.000268 0.001847 -0.011129 0.002773 0.000923 -0.000380 0.000099 0.001221 0.001229 0.002673 0.000783 -0.008734 -0.001577 -0.004554 -0.000912 -0.001248 -0.015085 -0.002651 0.000247 -0.000308 0.007182 0.002215 -0.000195 -0.000004 -0.006336 -0.000017 -0.000095 0.000324 0.000010 -0.006455 -0.029507 0.017040 0.011025 0.001709 -0.000060 -0.017747 -0.012360 0.009866 -0.000940 0.025814 0.000186 0.000187 -0.000659 0.000736 -0.009314 -0.5756 0.8178 0.0021 0.7403 0.52 0.4261 -0.3474 -0.2468 0.9047 -0.0047 -0.0036 0.0083 -0.801 -0.615 1.417 -0.286 -0.22 0.505 -0.267 -0.205 0.473 1 B 11 0.9781 -0.1375 0.1565 0.1455 0.9885 -0.0408 -0.1491 0.0627 0.9868 -0.0017 -0.001 0.0027 -0.288 -0.179 0.467 -0.103 -0.064 0.167 -0.096 -0.06 0.156 2 B 11 0.7846 -0.4011 -0.4728 0.4369 0.8987 -0.0375 0.44 -0.1771 0.8804 -7.0E-4 -5.0E-4 0.0012 -0.122 -0.088 0.209 -0.043 -0.031 0.075 -0.041 -0.029 0.07 3 B 11 0.9882 -0.1508 -0.0272 0.1152 0.8479 -0.5175 0.1011 0.5082 0.8553 -0.0057 -0.0054 0.0111 -0.969 -0.93 1.899 -0.346 -0.332 0.678 -0.323 -0.31 0.633 4 B 11 0.5039 0.863 -0.0362 0.79 -0.4435 0.4232 -0.3492 0.2418 0.9053 -0.0037 -0.0031 0.0069 -0.641 -0.538 1.179 -0.229 -0.192 0.421 -0.214 -0.18 0.393 5 B 11 0.9847 0.0891 0.1497 -0.0959 0.9946 0.0388 -0.1455 -0.0526 0.988 -0.0017 -0.001 0.0026 -0.285 -0.163 0.448 -0.102 -0.058 0.16 -0.095 -0.054 0.149 6 B 11 0.995 -0.0384 -0.0922 0.0921 -0.0038 0.9957 0.0386 0.9993 2.0E-4 -0.0034 -0.0017 0.0051 -0.577 -0.292 0.869 -0.206 -0.104 0.31 -0.192 -0.098 0.29 7 B 11 0.7001 -0.5572 -0.4466 0.6981 0.6653 0.2644 0.1498 -0.4969 0.8548 -0.005 -0.0049 0.0099 -0.864 -0.837 1.701 -0.308 -0.299 0.607 -0.288 -0.279 0.567 8 B 11 0.9777 -0.062 -0.2005 0.0599 0.9981 -0.0163 0.2011 0.0039 0.9796 -0.0053 -0.0014 0.0067 -0.906 -0.239 1.145 -0.323 -0.085 0.409 -0.302 -0.08 0.382 9 B 11 0.8225 -0.0482 -0.5668 0.0587 0.9983 3.0E-4 0.5658 -0.0336 0.8239 -0.0013 -9.0E-4 0.0022 -0.219 -0.154 0.372 -0.078 -0.055 0.133 -0.073 -0.051 0.124 10 B 11 0.8613 -0.4409 -0.2525 0.3536 0.877 -0.3252 0.3648 0.1909 0.9113 -7.0E-4 -6.0E-4 0.0013 -0.122 -0.104 0.226 -0.043 -0.037 0.081 -0.041 -0.035 0.075 11 B 11 0.9773 -0.1524 0.1471 0.1511 0.9883 0.0199 -0.1484 0.0028 0.9889 -7.0E-4 -4.0E-4 0.0011 -0.12 -0.074 0.193 -0.043 -0.026 0.069 -0.04 -0.025 0.065 12 B 11 0.7524 0.623 0.214 0.6405 -0.616 -0.4585 0.1539 -0.482 0.8626 -0.0058 -0.0047 0.0105 -0.619 -0.507 1.126 -0.221 -0.181 0.402 -0.207 -0.169 0.376 13 I 127 -0.5575 0.7395 0.3773 0.7996 0.3562 0.4835 -0.2231 -0.5712 0.7899 -0.0224 -0.0211 0.0435 -2.405 -2.271 4.676 -0.858 -0.81 1.668 -0.802 -0.757 1.56 14 I 127 0.9881 -0.1535 -0.0028 0.142 0.9204 -0.3644 0.0585 0.3597 0.9312 -0.0175 -0.0167 0.0342 -1.879 -1.795 3.674 -0.67 -0.641 1.311 -0.627 -0.599 1.225 15 I 127 0.6457 0.5615 -0.5175 0.7624 -0.5124 0.3952 0.0433 0.6497 0.759 -0.0077 -0.0071 0.0149 -0.831 -0.767 1.598 -0.297 -0.274 0.57 -0.277 -0.256 0.533 16 I 127 0.8277 -0.0711 0.5566 -0.5609 -0.078 0.8242 0.0152 0.9944 0.1044 -0.006 -0.0051 0.011 -0.641 -0.546 1.187 -0.229 -0.195 0.424 -0.214 -0.182 0.396 17 I 127 0.9918 -0.0036 -0.1276 0.1277 0.0026 0.9918 0.0033 1.0 -0.003 -0.0072 -0.0064 0.0135 -0.769 -0.684 1.453 -0.274 -0.244 0.518 -0.256 -0.228 0.485 18 I 127 0.9804 0.1909 0.0483 -0.1952 0.9094 0.3673 0.0262 -0.3696 0.9288 -0.0177 -0.017 0.0347 -1.906 -1.824 3.73 -0.68 -0.651 1.331 -0.636 -0.609 1.244 19 I 127 0.6515 -0.572 -0.4984 0.7568 0.5354 0.375 0.0523 -0.6215 0.7817 -0.0088 -0.0081 0.0169 -0.943 -0.876 1.819 -0.337 -0.313 0.649 -0.315 -0.292 0.607 20 I 127 0.8232 -0.5418 0.1697 0.5502 0.6879 -0.4733 0.1397 0.483 0.8644 -0.0085 -0.0074 0.016 -0.916 -0.799 1.715 -0.327 -0.285 0.612 -0.306 -0.267 0.572 21 I 127 -0.4648 0.0418 0.8844 0.8835 0.088 0.4601 -0.0586 0.9952 -0.0779 -0.0049 -0.0032 0.0081 -0.532 -0.34 0.872 -0.19 -0.121 0.311 -0.177 -0.114 0.291 22 I 127 0.4405 0.7626 -0.4737 0.8724 -0.2389 0.4265 -0.2121 0.6011 0.7705 -0.019 -0.0179 0.0369 -2.045 -1.926 3.972 -0.73 -0.687 1.417 -0.682 -0.642 1.325 23 I 127 0.2603 -0.0174 0.9654 0.9642 -0.0484 -0.2609 0.0513 0.9987 0.0042 -0.0105 -0.0042 0.0147 -1.411 -0.567 1.978 -0.504 -0.202 0.706 -0.471 -0.189 0.66 24 C 13 0.8165 0.0417 0.5759 -0.0172 0.9987 -0.048 -0.5771 0.0293 0.8161 -0.0035 -0.0026 0.0061 -1.884 -1.391 3.275 -0.672 -0.496 1.169 -0.628 -0.464 1.093 25 H 1 0.3819 0.7313 0.5651 -0.1965 -0.5332 0.8228 0.9031 -0.4253 -0.0599 -0.0042 -0.0021 0.0063 -2.249 -1.122 3.371 -0.802 -0.4 1.203 -0.75 -0.374 1.124 26 H 1 -0.362 0.6649 -0.6534 -0.2067 0.6262 0.7518 0.909 0.4072 -0.0893 -0.0044 -0.002 0.0064 -2.346 -1.067 3.412 -0.837 -0.381 1.218 -0.782 -0.356 1.138 27 H 1 (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) PT2284600S Wed Nov 8 22:22:42 2023 -88.81178 -10.12914 -7.88767 -6.75020 -6.74837 -6.74422 -6.74402 -6.74380 -6.74253 -6.74120 -6.73693 -6.73625 -6.73617 -6.73522 -6.70677 -6.70556 -6.70550 -6.70488 -6.70450 -6.70338 -6.70326 -6.70277 -6.70260 -6.70241 -6.70225 -6.69853 -5.84901 -5.84857 -5.84499 -4.77178 -4.77008 -4.76596 -4.76585 -4.76577 -4.76556 -4.76468 -4.76351 -4.76347 -4.76305 -4.76134 -4.75926 -4.75906 -4.75904 -4.75852 -4.75835 -4.75824 -4.75746 -4.75728 -4.75715 -4.75708 -4.75678 -4.75598 -4.75522 -4.75477 -4.75127 -4.75043 -4.75036 -4.75030 -4.74971 -4.74957 -4.74943 -4.74863 -1.82063 -1.81888 -1.81877 -1.81687 -1.81670 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