23-Feb-2022 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 26 26 129 129 1571 (5D, 7F) def2QZVPP 72 40 C1[X(B12Cl11H2O)] CS[SG(B4Cl3O),X(B8Cl8H2)] 535.7143999999998 -1 1 AuxInfo=1/0/N:4,1,3,5,9,10,2,6,8,11,12,7,21,22,23,20,19,18,25,24,26,17,16,13/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.3/rA:26B6B6B6B6B6B6B6B6B6B6B6B6O3HHClClClClClClClClClClCl/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s7;s13;s13;s12;s11;s10;s9;s5;s4;s1;s3;s6;s2;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; /software/all/Gaussian/g16.c01-cuda-10.0/bin/g16 /software/all/Gaussian/g16.c01-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B12Cl11_H2O_b3lyp_def2qzvpp_cs/Gau-2454.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B12Cl11_H2O_b3lyp_def2qzvpp_cs/" NPROC=64 MEM=128GB CHK=/home/sc.uni-leipzig.de/si091kuni/g16/chk/B12Cl11_H2O_b3lyp_def2qzvpp_cs.ch # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldis 1/7=10,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 B12Cl11_H2O 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 2 3 4 5 6 22 3 6 7 8 25 4 8 9 23 5 9 10 21 6 10 11 20 7 11 24 8 11 12 13 9 12 26 10 12 19 11 12 18 12 17 16 14 15 1.7802 1.7916 1.7923 1.7921 1.7681 1.87 1.7776 1.7876 1.751 1.7824 1.87 1.7875 1.7776 1.7916 1.87 1.7862 1.7923 1.7862 1.87 1.7764 1.7945 1.7644 1.87 1.7403 1.7788 1.87 1.751 1.7629 1.7403 1.5079 1.7802 1.7876 1.87 1.7921 1.7681 1.87 1.7644 1.7764 1.87 1.7788 1.87 1.87 0.9841 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 5 6 1 1 1 3 3 3 6 6 7 8 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 2 6 6 6 8 8 11 12 2 2 2 3 3 3 7 7 9 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 5 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 7 7 14 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 13 13 13 4 5 22 5 6 22 6 22 22 22 7 8 25 6 7 25 8 25 25 25 8 9 23 4 9 23 8 23 23 23 9 10 21 5 10 21 9 21 21 21 10 11 20 6 11 20 10 20 20 20 7 11 24 5 11 24 7 24 24 24 11 12 13 8 12 13 11 13 13 13 9 12 26 7 12 26 9 26 26 26 10 12 19 8 12 19 10 19 19 19 11 12 18 9 12 18 11 18 18 18 7 12 17 10 12 17 10 17 17 17 9 10 16 10 11 16 11 16 16 16 14 15 15 107.6517 108.525 121.0236 107.9464 107.7747 122.461 107.3068 123.0017 121.5081 121.0564 105.8574 108.3154 124.0263 107.5292 106.0869 124.3738 107.6246 121.0721 120.839 120.8207 108.0215 108.1312 121.921 107.9777 108.0215 121.1174 107.9777 122.426 121.1174 121.921 108.0643 108.3429 121.6846 108.3879 108.3879 121.5993 108.3429 121.3606 121.6846 121.3606 107.9858 107.853 122.095 107.2117 107.2878 123.362 107.5346 121.1092 122.3213 120.9271 106.8484 108.2848 127.1143 108.8896 108.7311 119.2159 107.0574 126.592 116.2071 118.935 111.1567 111.2388 122.3356 111.2388 110.7981 118.8714 111.1567 122.3356 116.7925 118.8714 108.3154 107.6246 120.8207 106.0869 107.5292 124.3738 105.8574 120.839 124.0263 121.0721 107.9464 107.7747 122.461 107.6517 107.3068 123.0017 108.525 121.0236 121.5081 121.0564 107.2878 107.2117 123.362 107.9858 107.5346 122.3213 107.853 122.095 120.9271 121.1092 106.5975 108.7708 124.7101 108.7708 107.2825 120.3623 106.5975 119.2247 124.7101 120.3623 106.8484 107.0574 116.2071 108.8896 108.7311 119.2159 108.2848 127.1143 126.592 118.935 109.0319 109.0319 110.8209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D279 D280 4 4 4 5 5 5 22 22 22 5 5 5 6 6 6 22 22 22 2 2 2 6 6 6 22 22 22 2 2 2 3 3 3 22 22 22 3 3 3 4 4 4 22 22 22 6 6 6 7 7 7 25 25 25 3 3 3 8 8 8 25 25 25 1 1 1 3 3 3 25 25 25 1 1 1 6 6 6 25 25 25 2 2 2 8 8 8 23 23 23 1 1 1 4 4 4 23 23 23 1 1 1 2 2 2 23 23 23 3 3 3 9 9 9 21 21 21 1 1 1 5 5 5 21 21 21 1 1 1 3 3 3 21 21 21 4 4 4 10 10 10 20 20 20 1 1 1 6 6 6 20 20 20 1 1 1 4 4 4 20 20 20 1 1 1 5 5 5 24 24 24 1 1 1 2 2 2 24 24 24 6 6 6 11 11 11 13 13 13 2 2 2 8 8 8 13 13 13 2 2 2 6 6 6 13 13 13 2 2 6 6 8 8 11 11 12 12 2 2 2 7 7 7 26 26 26 2 2 2 3 3 3 26 26 26 3 3 3 8 8 8 19 19 19 3 3 3 4 4 4 19 19 19 4 4 4 9 9 9 18 18 18 4 4 4 5 5 5 18 18 18 5 5 5 6 6 6 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 7 8 25 7 8 25 7 8 25 8 9 23 8 9 23 8 9 23 9 10 21 9 10 21 9 10 21 10 11 20 10 11 20 10 11 20 7 11 24 7 11 24 7 11 24 4 9 23 4 9 23 4 9 23 5 11 24 5 11 24 5 11 24 11 12 13 11 12 13 11 12 13 9 12 26 9 12 26 9 12 26 5 10 21 5 10 21 5 10 21 7 12 26 7 12 26 7 12 26 10 12 19 10 12 19 10 12 19 6 11 20 6 11 20 6 11 20 8 12 19 8 12 19 8 12 19 11 12 18 11 12 18 11 12 18 2 7 24 2 7 24 2 7 24 9 12 18 9 12 18 9 12 18 7 12 17 7 12 17 7 12 17 8 12 13 8 12 13 8 12 13 10 12 17 10 12 17 10 12 17 3 9 26 3 9 26 3 9 26 5 10 17 5 10 17 5 10 17 9 10 16 9 10 16 9 10 16 14 15 14 15 14 15 14 15 14 15 4 10 19 4 10 19 4 10 19 10 11 16 10 11 16 10 11 16 5 11 18 5 11 18 5 11 18 7 11 16 7 11 16 7 11 16 6 7 17 6 7 17 6 7 17 7 8 16 7 8 16 7 8 16 8 9 16 8 9 16 8 9 16 -62.6219 -0.2236 150.7842 0.6043 63.0026 -145.9896 148.2448 -149.357 1.6509 -63.9483 -0.6603 148.5991 -0.7182 62.5698 -148.1708 147.0591 -149.6529 -0.3936 0.3615 63.9896 -147.9116 -63.4046 0.2235 148.3223 148.7446 -147.6273 0.4714 -62.7915 0.0056 147.0783 0.4074 63.2045 -149.7228 149.7552 -147.4477 -0.375 -0.3724 -63.7429 143.5083 62.7033 -0.6672 -153.416 -148.692 147.9375 -4.8113 0.2369 -63.3087 148.926 62.0359 -1.5097 -149.275 -150.4347 146.0197 -1.7456 -0.5441 62.697 -156.5006 -63.7161 -0.4749 140.3275 151.2915 -145.4674 -4.665 -1.015 64.9757 -145.8043 -64.1878 1.8029 151.0229 146.8821 -147.1272 2.0928 0.0 -62.7913 152.1109 62.7913 0.0 -145.0978 -152.1109 145.0978 0.0 0.1539 -63.7713 148.1913 63.7713 -0.1539 -148.1913 -148.0374 148.0374 0.0 1.5097 63.3087 -146.0197 -62.0359 -0.2369 150.4347 149.275 -148.926 1.7456 0.6603 -62.5698 149.6529 63.9483 0.7182 -147.0591 -148.5991 148.1708 0.3936 -0.4855 -63.9569 147.898 63.1639 -0.3075 -148.4526 -148.6139 147.9147 -0.2304 -0.3615 63.4046 -148.7446 -63.9896 -0.2235 147.6273 147.9116 -148.3223 -0.4714 0.3075 -63.1639 148.4526 63.9569 0.4855 -147.898 -147.9147 148.6139 0.2304 0.6356 -62.2222 154.3469 63.6583 0.8006 -142.6303 -148.608 148.5343 5.1034 0.0 62.6955 -150.0482 -62.6955 0.0 147.2564 150.0482 -147.2564 0.0 -0.6114 -62.6661 145.101 62.7775 0.7228 -151.5101 -148.1438 149.8015 -2.4314 1.3706 -65.1597 151.7827 65.1859 -1.3444 -144.4019 -147.034 146.4358 3.3782 0.8723 64.4933 -152.7781 -62.8575 0.7635 143.4921 156.213 -140.166 2.5627 -1.8029 -64.9757 147.1272 64.1878 1.015 -146.8821 -151.0229 145.8043 -2.0928 1.0282 65.1257 -146.923 -65.1257 -1.0282 146.923 147.9512 -147.9512 0.0 -1.3706 -65.1859 147.034 65.1597 1.3444 -146.4358 -151.7827 144.4019 -3.3782 82.4019 -156.4847 9.4879 130.6012 156.4847 -82.4019 -60.5567 60.5567 -130.6012 -9.4879 0.2236 -63.0026 149.357 62.6219 -0.6043 -148.2448 -150.7842 145.9896 -1.6509 63.7161 0.4749 -140.3275 0.5441 -62.697 156.5006 -151.2915 145.4674 4.665 -0.4074 -63.2045 149.7228 62.7915 -0.0056 -147.0783 -149.7552 147.4477 0.375 0.3724 63.7429 -143.5083 -62.7033 0.6672 153.416 148.692 -147.9375 4.8113 -0.7228 -62.7775 151.5101 62.6661 0.6114 -145.101 -149.8015 148.1438 2.4314 62.2222 -0.6356 -154.3469 -0.8006 -63.6583 142.6303 -148.5343 148.608 -5.1034 62.8575 -0.8723 -156.213 -0.7635 -64.4933 140.166 -143.4921 152.7781 -2.5627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1081 871 A' A" 861 710 A' A" 2603 1952 4142.7198054907 17 2.34e+00 60 F Berny optimization. local minimum Step number 57 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00526 0.00998 0.01102 0.01150 0.01161 0.01166 0.01179 0.01228 0.01243 0.01279 0.01291 0.01309 0.01319 0.01333 0.01350 0.01367 0.01430 0.01507 0.01544 0.01578 0.01609 0.01659 0.01743 0.01789 0.01814 0.01828 0.01837 0.01935 0.01940 0.01982 0.02103 0.02265 0.02318 0.02384 0.03575 0.03614 0.03682 0.03782 0.03803 0.03832 0.03855 0.04159 0.04894 0.05195 0.05279 0.05479 0.06596 0.06620 0.06666 0.06884 0.07040 0.07279 0.07389 0.07867 0.09250 0.11398 0.11939 0.14208 0.14288 0.14381 0.14429 0.14466 0.14497 0.16000 0.18181 0.19705 0.22658 0.23479 0.25060 0.38091 0.47814 -1.79985238e-04 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 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 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 D279 D280 3.37074 3.38854 3.39130 3.39171 3.35070 3.37650 3.37161 3.38409 3.30158 3.37750 3.38118 3.38328 3.35017 3.39525 3.37513 3.37958 3.38388 3.37615 3.37581 3.37400 3.39750 3.32625 3.37700 3.28454 3.36740 3.39722 3.29991 3.31293 3.27848 2.86351 3.37178 3.38124 3.39201 3.39569 3.33340 3.37746 3.34045 3.34828 3.37850 3.35600 3.40460 3.43158 1.84253 1.86333 1.88192 1.89606 2.11714 1.88527 1.88413 2.12803 1.87684 2.13420 2.12079 2.12204 1.83698 1.88170 2.16279 1.87746 1.83857 2.16853 1.87909 2.11217 2.12624 2.11537 1.88557 1.88662 2.12961 1.88484 1.89049 2.11732 1.88227 2.13369 2.11597 2.12230 1.89013 1.89455 2.12316 1.89237 1.89686 2.11912 1.89532 2.11965 2.11820 2.11557 1.88567 1.87892 2.13099 1.87220 1.86913 2.14270 1.88327 2.12201 2.12586 2.12114 1.85169 1.87892 2.20635 1.89786 1.89283 2.09923 1.85284 2.18586 2.06908 2.08450 1.95152 1.95373 2.18735 1.95467 1.94631 2.11726 1.95075 2.10877 2.00451 1.99854 1.89773 1.87756 2.11509 1.84775 1.87382 2.18277 1.84245 2.10818 2.15991 2.10231 1.88399 1.87489 2.13234 1.87329 1.86561 2.14199 1.89324 2.11802 2.12283 2.12652 1.86482 1.86277 2.15018 1.88319 1.87117 2.13360 1.87817 2.13076 2.12049 2.12459 1.86076 1.89722 2.19307 1.90958 1.87793 2.08161 1.86001 2.05808 2.19449 2.09516 1.86650 1.87076 1.99308 1.90898 1.89727 2.06577 1.89744 2.24370 2.23104 2.05853 1.90421 1.84984 1.90665 -1.08276 -0.00102 2.62864 0.02158 1.10332 -2.55020 2.60961 -2.59183 0.03783 -1.11454 -0.00736 2.58792 -0.00654 1.10064 -2.58727 2.58133 -2.59468 0.00060 0.00385 1.11975 -2.57866 -1.10964 0.00626 2.59103 2.58812 -2.57916 0.00561 -1.10261 -0.00461 2.57737 0.00385 1.10185 -2.59936 2.59393 -2.59126 -0.00928 -0.01904 -1.11317 2.53255 1.08389 -0.01025 -2.64771 -2.60919 2.57986 -0.05760 0.00289 -1.10337 2.59791 1.07755 -0.02870 -2.61061 -2.62209 2.55484 -0.02706 -0.00775 1.08730 -2.70665 -1.10336 -0.00830 2.48093 2.63725 -2.55088 -0.06165 -0.03162 1.12985 -2.59690 -1.12774 0.03373 2.59016 2.55505 -2.56666 -0.01023 -0.00220 -1.09449 2.66826 1.09338 0.00109 -2.51934 -2.64855 2.54235 0.02191 0.00302 -1.11529 2.58572 1.11570 -0.00262 -2.58479 -2.58579 2.57908 -0.00309 0.02929 1.10393 -2.55686 -1.07940 -0.00477 2.61763 2.61526 -2.59329 0.02911 0.00805 -1.09075 2.60437 1.11323 0.01442 -2.57365 -2.58997 2.59441 0.00634 -0.00775 -1.11555 2.58346 1.10731 -0.00049 -2.58466 -2.59024 2.58514 0.00097 -0.00517 1.10636 -2.58904 -1.11776 -0.00624 2.58155 2.57924 -2.59242 -0.00463 0.00023 -1.10302 2.58782 1.11225 0.00899 -2.58336 -2.58742 2.59252 0.00017 0.00957 -1.08039 2.68109 1.10929 0.01933 -2.50238 -2.58955 2.60367 0.08196 0.00113 1.09098 -2.61225 -1.09409 -0.00424 2.57572 2.60624 -2.58709 -0.00714 -0.01434 -1.09780 2.50984 1.09052 0.00706 -2.66849 -2.60013 2.59960 -0.07595 0.03913 -1.13372 2.71276 1.14460 -0.02825 -2.46495 -2.56762 2.54272 0.10601 0.01063 1.12093 -2.69704 -1.09799 0.01231 2.47753 2.68955 -2.48333 -0.01811 -0.04309 -1.14782 2.57209 1.12168 0.01695 -2.54633 -2.71930 2.45915 -0.10413 0.02926 1.15062 -2.55092 -1.13787 -0.01651 2.56513 2.65881 -2.50302 0.07862 -0.02529 -1.14628 2.56371 1.14689 0.02590 -2.54731 -2.64875 2.51344 -0.05976 1.68625 -2.54584 0.36403 2.41513 2.99694 -1.23515 -0.86394 1.18716 -2.05343 -0.00233 0.00455 -1.09677 2.59769 1.09063 -0.01069 -2.59941 -2.65111 2.53075 -0.05798 1.11685 0.00655 -2.40481 0.01055 -1.09975 2.77208 -2.64048 2.53241 0.12105 -0.00566 -1.09535 2.60876 1.09073 0.00104 -2.57804 -2.60555 2.58794 0.00887 0.00601 1.10967 -2.47668 -1.09308 0.01059 2.70742 2.59632 -2.58320 0.11363 -0.00668 -1.09199 2.66610 1.09437 0.00905 -2.51604 -2.60575 2.59212 0.06703 1.08486 -0.01204 -2.72755 -0.01264 -1.10954 2.45814 -2.59612 2.59016 -0.12534 1.10638 -0.01113 -2.76199 -0.01166 -1.12917 2.40316 -2.47064 2.69503 -0.05583 -0.00002 -0.00003 -0.00008 -0.00002 0.00010 -0.00044 -0.00003 -0.00002 -0.00021 0.00003 -0.00022 -0.00008 0.00001 0.00007 -0.00038 0.00000 0.00017 0.00011 -0.00050 0.00002 0.00015 0.00003 -0.00042 -0.00031 -0.00007 0.00042 -0.00004 -0.00004 0.00015 0.00015 -0.00008 -0.00012 -0.00141 0.00003 -0.00011 -0.00048 0.00003 -0.00005 -0.00062 0.00008 0.00002 -0.00161 0.00000 0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00005 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00006 0.00001 0.00003 0.00003 -0.00007 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00003 -0.00003 -0.00001 0.00008 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00007 -0.00006 0.00009 0.00002 -0.00006 0.00012 0.00007 -0.00021 -0.00000 0.00010 -0.00010 0.00008 0.00004 0.00003 -0.00002 -0.00008 0.00001 -0.00007 0.00004 0.00010 -0.00006 0.00004 -0.00005 -0.00002 0.00001 -0.00006 -0.00003 0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00006 -0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00005 0.00004 -0.00007 -0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 0.00015 0.00003 -0.00002 0.00004 0.00004 -0.00009 -0.00009 0.00002 0.00001 0.00011 -0.00015 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 0.00004 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 -0.00001 -0.00008 -0.00010 0.00008 0.00001 -0.00001 -0.00007 -0.00005 -0.00012 -0.00007 -0.00005 -0.00012 -0.00008 -0.00006 -0.00013 0.00004 0.00008 0.00019 0.00004 0.00008 0.00019 -0.00003 0.00001 0.00012 0.00002 0.00001 -0.00008 0.00006 0.00004 -0.00004 0.00004 0.00002 -0.00006 -0.00002 -0.00005 -0.00008 0.00000 -0.00003 -0.00006 0.00006 0.00002 -0.00001 -0.00005 0.00002 0.00000 -0.00005 0.00002 0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00003 0.00005 -0.00001 0.00004 0.00006 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00003 0.00003 0.00007 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00003 0.00001 -0.00000 0.00005 0.00003 0.00002 0.00006 0.00004 0.00003 0.00006 0.00007 0.00010 0.00006 0.00008 0.00010 0.00006 0.00008 0.00010 0.00001 -0.00003 0.00005 -0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00005 0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00007 0.00004 0.00000 -0.00006 -0.00004 0.00001 -0.00009 -0.00007 -0.00002 -0.00007 -0.00005 -0.00000 0.00005 0.00001 -0.00006 0.00007 0.00003 -0.00004 0.00011 0.00007 0.00000 0.00007 0.00004 -0.00004 0.00014 0.00011 0.00004 0.00009 0.00006 -0.00001 -0.00005 -0.00003 -0.00002 -0.00014 -0.00011 -0.00011 -0.00018 -0.00015 -0.00015 -0.00006 -0.00008 -0.00005 0.00006 0.00004 0.00007 -0.00011 -0.00013 -0.00010 0.00005 -0.00005 0.00009 -0.00002 0.00016 0.00005 0.00015 0.00005 0.00015 0.00004 -0.00001 -0.00000 -0.00004 -0.00008 -0.00006 -0.00010 0.00007 0.00008 0.00004 -0.00002 -0.00003 -0.00009 -0.00001 -0.00001 -0.00008 0.00005 0.00004 -0.00002 -0.00001 0.00001 -0.00005 -0.00002 -0.00000 -0.00006 0.00003 0.00005 -0.00001 0.00000 -0.00005 -0.00012 0.00008 0.00003 -0.00004 0.00005 -0.00000 -0.00007 -0.00005 0.00004 0.00006 -0.00002 0.00007 0.00008 0.00001 0.00010 0.00011 -0.00004 -0.00001 0.00002 0.00001 0.00004 0.00008 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00008 -0.00000 -0.00002 0.00007 0.00007 0.00005 0.00014 -0.00101 0.00179 -0.00359 -0.00174 0.00090 -0.00091 -0.00523 0.00831 -0.00486 0.00572 0.00183 -0.00633 0.00581 0.00091 -0.00063 -0.00124 0.00475 0.00215 -0.00145 -0.00418 0.00806 0.00196 -0.00131 -0.00177 0.00114 0.01288 -0.00596 0.01008 0.00501 -0.00107 0.00075 -0.00411 0.00019 -0.00044 -0.00232 -0.00232 -0.00555 0.00492 -0.00159 0.00226 0.00365 -0.00981 -0.00190 0.00187 -0.00215 0.00197 -0.00072 -0.00070 -0.00111 0.00019 -0.00215 0.00085 0.00022 0.00188 -0.00034 0.00295 -0.00672 -0.00127 -0.00101 -0.00100 -0.00262 -0.00038 0.00501 0.00449 0.00178 0.00226 -0.00413 0.00068 0.00180 -0.00190 0.00136 -0.00193 0.00205 0.00127 0.00290 0.00276 -0.00425 0.00244 0.00055 -0.00190 0.00189 -0.00227 0.00112 0.00108 -0.00043 0.00070 -0.00270 -0.00104 -0.00374 -0.00186 -0.00192 0.00227 0.00123 0.00484 -0.00233 -0.00004 0.00623 -0.00088 -0.00031 0.00179 0.00356 0.00129 -0.00548 -0.00446 0.00146 0.00213 0.00424 0.00683 0.00018 -0.00569 -0.00125 0.00348 -0.00688 -0.00284 -0.00264 0.00137 0.00097 -0.00497 -0.00132 -0.00040 0.00028 0.00387 -0.00074 0.00110 -0.00135 -0.00008 -0.00543 -0.00108 0.00039 -0.00380 0.00102 0.00077 0.00245 0.00653 -0.00209 -0.00145 -0.00454 0.00021 0.00028 -0.00100 -0.00009 -0.00276 0.00537 0.00482 -0.00367 0.00390 0.00334 0.00152 0.00013 -0.00216 -0.00014 -0.00306 0.00284 -0.00353 -0.00289 -0.00236 0.00788 0.00083 0.00134 0.00544 -0.00254 -0.00043 -0.00657 -0.00154 0.00778 -0.00102 0.00455 -0.00206 -0.00414 -0.00096 -0.00165 -0.00373 -0.00056 0.00099 -0.00110 0.00208 -0.00119 -0.00131 -0.00165 -0.00292 -0.00304 -0.00338 -0.00074 -0.00086 -0.00120 0.00277 0.00252 0.00248 0.00054 0.00029 0.00025 -0.00094 -0.00118 -0.00122 0.00236 -0.00146 0.00508 0.00052 -0.00330 0.00324 0.00006 -0.00376 0.00278 0.00588 0.00257 0.00066 0.00326 -0.00005 -0.00196 0.00433 0.00102 -0.00088 0.00366 0.00045 -0.00204 0.00191 -0.00131 -0.00379 0.00870 0.00548 0.00299 -0.00480 -0.00377 -0.00964 -0.00607 -0.00503 -0.01090 -0.00985 -0.00882 -0.01468 0.00431 0.00313 0.00868 0.00276 0.00158 0.00713 -0.00155 -0.00273 0.00282 0.00399 0.00442 -0.00103 0.00300 0.00344 -0.00202 0.00479 0.00522 -0.00023 -0.00120 -0.00465 -0.00465 0.00122 -0.00222 -0.00223 0.00454 0.00110 0.00110 -0.00125 0.00117 0.00029 -0.00139 0.00103 0.00015 -0.00317 -0.00075 -0.00163 0.00158 -0.00045 -0.00459 0.00265 0.00063 -0.00351 0.00395 0.00192 -0.00222 -0.00178 -0.00170 -0.00205 -0.00025 -0.00017 -0.00052 0.00152 0.00160 0.00126 -0.00033 -0.00168 0.00596 -0.00159 -0.00295 0.00470 -0.00209 -0.00344 0.00420 -0.00041 -0.00069 -0.00054 0.00278 0.00250 0.00265 0.00165 0.00137 0.00152 0.00403 0.00643 0.00930 0.00300 0.00539 0.00826 0.00587 0.00826 0.01114 0.00044 -0.00109 0.00744 -0.00048 -0.00202 0.00651 -0.00375 -0.00528 0.00325 0.00401 0.00464 -0.00295 0.00261 0.00324 -0.00435 0.00034 0.00097 -0.00661 -0.00680 -0.00716 0.00491 -0.00665 -0.00701 0.00506 -0.00673 -0.00708 0.00499 -0.00018 0.00255 -0.00564 0.00196 0.00470 -0.00349 0.00505 0.00778 -0.00041 0.00507 0.00675 0.00211 0.00520 0.00688 0.00224 -0.00378 -0.00210 -0.00674 -0.00528 -0.00234 -0.00174 -0.00975 -0.00681 -0.00620 -0.00567 -0.00273 -0.00213 -0.00121 0.00046 0.00457 0.00400 0.00568 0.00979 -0.00845 -0.00678 -0.00266 0.00800 0.01682 0.00383 0.01265 0.01699 0.02581 0.01004 0.01886 0.01511 0.02393 -0.00226 -0.00220 -0.01025 -0.00439 -0.00433 -0.01238 0.00236 0.00241 -0.00564 -0.00348 -0.00057 -0.00585 0.00054 0.00345 -0.00182 0.00186 0.00477 -0.00051 -0.00124 -0.00144 -0.00755 0.00049 0.00029 -0.00582 0.00795 0.00775 0.00164 0.00031 0.00164 -0.00991 0.00355 0.00488 -0.00667 -0.00014 0.00120 -0.01036 0.00037 0.00281 0.00473 0.00134 0.00379 0.00570 0.00432 0.00676 0.00868 -0.00462 -0.00188 -0.00282 -0.00209 0.00064 -0.00030 -0.00837 -0.00564 -0.00658 -0.00394 -0.00516 0.00458 -0.00257 -0.00379 0.00595 0.00504 0.00382 0.01356 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 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 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 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 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 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 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 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 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 -0.00099 0.00181 -0.00360 -0.00174 0.00091 -0.00091 -0.00523 0.00835 -0.00486 0.00572 0.00183 -0.00633 0.00581 0.00090 -0.00063 -0.00124 0.00475 0.00214 -0.00145 -0.00418 0.00806 0.00195 -0.00131 -0.00178 0.00112 0.01288 -0.00598 0.01009 0.00500 -0.00107 0.00074 -0.00411 0.00019 -0.00044 -0.00232 -0.00232 -0.00554 0.00493 -0.00159 0.00228 0.00365 -0.00981 -0.00190 0.00187 -0.00215 0.00197 -0.00071 -0.00070 -0.00110 0.00019 -0.00214 0.00085 0.00021 0.00187 -0.00034 0.00296 -0.00672 -0.00126 -0.00101 -0.00098 -0.00261 -0.00038 0.00502 0.00448 0.00179 0.00225 -0.00413 0.00069 0.00179 -0.00189 0.00137 -0.00192 0.00205 0.00126 0.00290 0.00276 -0.00425 0.00244 0.00055 -0.00191 0.00190 -0.00227 0.00112 0.00108 -0.00043 0.00071 -0.00268 -0.00104 -0.00374 -0.00186 -0.00191 0.00227 0.00123 0.00485 -0.00233 -0.00004 0.00623 -0.00088 -0.00031 0.00179 0.00358 0.00129 -0.00549 -0.00445 0.00147 0.00213 0.00425 0.00684 0.00019 -0.00560 -0.00123 0.00357 -0.00682 -0.00283 -0.00264 0.00137 0.00098 -0.00497 -0.00133 -0.00040 0.00028 0.00387 -0.00073 0.00111 -0.00135 -0.00008 -0.00542 -0.00108 0.00039 -0.00377 0.00103 0.00077 0.00249 0.00653 -0.00209 -0.00145 -0.00454 0.00021 0.00028 -0.00097 -0.00009 -0.00276 0.00538 0.00484 -0.00366 0.00391 0.00336 0.00152 0.00014 -0.00215 -0.00015 -0.00306 0.00285 -0.00351 -0.00289 -0.00236 0.00788 0.00083 0.00135 0.00544 -0.00253 -0.00040 -0.00656 -0.00152 0.00780 -0.00100 0.00459 -0.00207 -0.00414 -0.00094 -0.00164 -0.00372 -0.00052 0.00099 -0.00109 0.00211 -0.00119 -0.00131 -0.00166 -0.00292 -0.00304 -0.00339 -0.00073 -0.00085 -0.00120 0.00278 0.00253 0.00249 0.00054 0.00029 0.00024 -0.00093 -0.00118 -0.00122 0.00237 -0.00145 0.00511 0.00053 -0.00329 0.00327 0.00007 -0.00375 0.00281 0.00590 0.00257 0.00067 0.00328 -0.00005 -0.00195 0.00435 0.00103 -0.00088 0.00366 0.00045 -0.00204 0.00191 -0.00131 -0.00380 0.00871 0.00549 0.00300 -0.00480 -0.00378 -0.00964 -0.00607 -0.00505 -0.01091 -0.00985 -0.00883 -0.01469 0.00431 0.00313 0.00872 0.00275 0.00158 0.00717 -0.00153 -0.00271 0.00288 0.00399 0.00441 -0.00103 0.00301 0.00344 -0.00200 0.00479 0.00522 -0.00022 -0.00120 -0.00464 -0.00465 0.00123 -0.00221 -0.00222 0.00455 0.00111 0.00110 -0.00125 0.00115 0.00028 -0.00139 0.00101 0.00015 -0.00316 -0.00075 -0.00162 0.00158 -0.00045 -0.00462 0.00265 0.00062 -0.00355 0.00395 0.00192 -0.00225 -0.00177 -0.00170 -0.00203 -0.00025 -0.00017 -0.00051 0.00154 0.00161 0.00128 -0.00034 -0.00169 0.00600 -0.00159 -0.00294 0.00474 -0.00210 -0.00345 0.00424 -0.00041 -0.00069 -0.00054 0.00278 0.00250 0.00264 0.00166 0.00138 0.00152 0.00404 0.00642 0.00929 0.00300 0.00539 0.00826 0.00586 0.00825 0.01112 0.00044 -0.00110 0.00745 -0.00049 -0.00202 0.00652 -0.00375 -0.00529 0.00325 0.00402 0.00463 -0.00290 0.00263 0.00323 -0.00430 0.00039 0.00099 -0.00654 -0.00678 -0.00718 0.00484 -0.00660 -0.00700 0.00502 -0.00668 -0.00708 0.00494 -0.00018 0.00254 -0.00566 0.00197 0.00470 -0.00351 0.00506 0.00779 -0.00042 0.00505 0.00672 0.00210 0.00523 0.00689 0.00227 -0.00379 -0.00212 -0.00674 -0.00529 -0.00234 -0.00172 -0.00976 -0.00681 -0.00620 -0.00563 -0.00268 -0.00206 -0.00121 0.00046 0.00457 0.00402 0.00569 0.00980 -0.00845 -0.00678 -0.00267 0.00795 0.01675 0.00387 0.01268 0.01704 0.02584 0.01000 0.01880 0.01514 0.02395 -0.00226 -0.00221 -0.01025 -0.00437 -0.00432 -0.01237 0.00237 0.00241 -0.00563 -0.00347 -0.00056 -0.00584 0.00055 0.00346 -0.00182 0.00186 0.00477 -0.00051 -0.00123 -0.00144 -0.00757 0.00050 0.00029 -0.00583 0.00793 0.00772 0.00160 0.00031 0.00165 -0.00990 0.00355 0.00489 -0.00666 -0.00012 0.00122 -0.01032 0.00037 0.00281 0.00472 0.00134 0.00379 0.00570 0.00430 0.00675 0.00865 -0.00462 -0.00189 -0.00285 -0.00209 0.00064 -0.00032 -0.00834 -0.00561 -0.00657 -0.00393 -0.00515 0.00462 -0.00257 -0.00379 0.00598 0.00506 0.00384 0.01361 3.36975 3.39036 3.38770 3.38996 3.35161 3.37559 3.36638 3.39244 3.29671 3.38322 3.38302 3.37694 3.35599 3.39615 3.37450 3.37833 3.38863 3.37829 3.37436 3.36982 3.40556 3.32820 3.37569 3.28277 3.36852 3.41010 3.29393 3.32302 3.28348 2.86244 3.37252 3.37712 3.39220 3.39525 3.33108 3.37514 3.33491 3.35321 3.37691 3.35828 3.40825 3.42176 1.84062 1.86520 1.87977 1.89803 2.11644 1.88457 1.88303 2.12822 1.87470 2.13505 2.12100 2.12391 1.83664 1.88466 2.15607 1.87620 1.83756 2.16754 1.87648 2.11180 2.13126 2.11985 1.88735 1.88887 2.12548 1.88552 1.89228 2.11543 1.88363 2.13177 2.11802 2.12356 1.89303 1.89731 2.11891 1.89481 1.89742 2.11722 1.89721 2.11738 2.11931 2.11665 1.88524 1.87962 2.12830 1.87116 1.86539 2.14083 1.88136 2.12428 2.12709 2.12599 1.84937 1.87888 2.21258 1.89698 1.89252 2.10102 1.85642 2.18715 2.06358 2.08005 1.95299 1.95586 2.19161 1.96151 1.94650 2.11166 1.94952 2.11234 1.99769 1.99571 1.89509 1.87894 2.11607 1.84277 1.87249 2.18237 1.84273 2.11204 2.15918 2.10343 1.88264 1.87481 2.12693 1.87221 1.86600 2.13822 1.89426 2.11879 2.12532 2.13305 1.86272 1.86132 2.14565 1.88340 1.87145 2.13263 1.87809 2.12800 2.12586 2.12943 1.85710 1.90113 2.19643 1.91110 1.87807 2.07946 1.85986 2.05502 2.19733 2.09165 1.86360 1.86839 2.00096 1.90981 1.89862 2.07122 1.89490 2.24330 2.22448 2.05701 1.91200 1.84884 1.91124 -1.08482 -0.00516 2.62770 0.01994 1.09960 -2.55073 2.61060 -2.59292 0.03994 -1.11573 -0.00867 2.58626 -0.00946 1.09760 -2.59065 2.58060 -2.59553 -0.00060 0.00662 1.12227 -2.57618 -1.10911 0.00654 2.59128 2.58719 -2.58034 0.00439 -1.10024 -0.00606 2.58247 0.00438 1.09856 -2.59609 2.59399 -2.59501 -0.00648 -0.01314 -1.11060 2.53322 1.08716 -0.01029 -2.64966 -2.60484 2.58088 -0.05848 0.00655 -1.10292 2.59587 1.07946 -0.03001 -2.61441 -2.61338 2.56033 -0.02407 -0.01256 1.08353 -2.71629 -1.10943 -0.01335 2.47001 2.62740 -2.55970 -0.07634 -0.02731 1.13298 -2.58818 -1.12499 0.03530 2.59733 2.55352 -2.56937 -0.00735 0.00178 -1.09008 2.66723 1.09639 0.00453 -2.52134 -2.64376 2.54757 0.02169 0.00183 -1.11993 2.58107 1.11693 -0.00483 -2.58701 -2.58123 2.58019 -0.00199 0.02803 1.10508 -2.55657 -1.08080 -0.00375 2.61778 2.61210 -2.59404 0.02749 0.00963 -1.09120 2.59975 1.11588 0.01504 -2.57720 -2.58602 2.59633 0.00409 -0.00952 -1.11725 2.58143 1.10707 -0.00067 -2.58517 -2.58870 2.58675 0.00224 -0.00550 1.10467 -2.58304 -1.11935 -0.00918 2.58629 2.57715 -2.59586 -0.00039 -0.00017 -1.10370 2.58727 1.11503 0.01150 -2.58071 -2.58576 2.59389 0.00168 0.01361 -1.07397 2.69038 1.11229 0.02472 -2.49412 -2.58369 2.61192 0.09308 0.00157 1.08988 -2.60481 -1.09457 -0.00626 2.58224 2.60249 -2.59238 -0.00388 -0.01032 -1.09318 2.50693 1.09315 0.01029 -2.67279 -2.59974 2.60059 -0.08249 0.03235 -1.14090 2.71760 1.13800 -0.03525 -2.45993 -2.57430 2.53564 0.11095 0.01045 1.12348 -2.70270 -1.09602 0.01701 2.47402 2.69461 -2.47554 -0.01853 -0.03803 -1.14110 2.57419 1.12691 0.02385 -2.54405 -2.72309 2.45703 -0.11087 0.02397 1.14828 -2.55265 -1.14763 -0.02332 2.55893 2.65318 -2.50570 0.07656 -0.02650 -1.14582 2.56827 1.15091 0.03159 -2.53751 -2.65720 2.50667 -0.06243 1.69419 -2.52909 0.36790 2.42781 3.01397 -1.20931 -0.85394 1.20596 -2.03829 0.02162 0.00230 -1.09898 2.58744 1.08626 -0.01501 -2.61178 -2.64875 2.53316 -0.06361 1.11337 0.00599 -2.41065 0.01109 -1.09629 2.77026 -2.63862 2.53718 0.12055 -0.00690 -1.09680 2.60119 1.09123 0.00133 -2.58387 -2.59762 2.59566 0.01047 0.00631 1.11132 -2.48658 -1.08953 0.01548 2.70076 2.59620 -2.58198 0.10331 -0.00631 -1.08918 2.67082 1.09571 0.01285 -2.51034 -2.60145 2.59887 0.07568 1.08025 -0.01393 -2.73039 -0.01472 -1.10890 2.45782 -2.60446 2.58455 -0.13191 1.10245 -0.01628 -2.75738 -0.01422 -1.13296 2.40913 -2.46557 2.69887 -0.04222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001612 0.000132 0.024031 0.003317 0.000015 0.000010 0.000060 0.000040 NO NO NO NO -1.854325e-06 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 0 535.7143999999998 AuxInfo=1/0/N:4,1,3,5,9,10,2,6,8,11,12,7,21,22,23,20,19,18,25,24,26,17,16,13/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.3/rA:26B6B6B6B6B6B6B6B6B6B6B6B6O3HHClClClClClClClClClClCl/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s7;s13;s13;s12;s11;s10;s9;s5;s4;s1;s3;s6;s2;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.780161 0.000000 1.791576 1.777612 0.000000 1.792334 2.883823 1.787486 0.000000 1.792071 2.899593 2.898245 1.786172 0.000000 1.768069 1.787645 2.875726 2.867750 1.776444 0.000000 2.817496 1.750972 2.819707 3.310588 2.828072 1.740280 0.000000 2.887938 1.782416 1.777612 2.883823 3.406792 2.881353 1.750972 0.000000 2.901239 2.887938 1.791576 1.792334 2.901355 3.382004 2.817496 1.780161 0.000000 2.901355 3.406792 2.898245 1.786172 1.794524 2.880444 2.828072 2.899593 1.792071 0.000000 2.874622 2.898601 3.386463 2.859490 1.764417 1.778758 1.762901 2.898601 2.874622 1.764417 0.000000 3.382004 2.881353 2.875726 2.867750 2.880444 2.864942 1.740280 1.787645 1.768069 1.776444 1.778758 0.000000 4.175000 2.857332 4.201342 4.816579 4.148731 2.799407 1.507945 2.857332 4.175000 4.148731 2.788957 2.799407 0.000000 4.341588 3.215232 4.735429 5.202940 4.232192 2.741447 2.051863 3.636720 4.852856 4.562793 2.963999 3.486767 0.984088 0.000000 4.852856 3.636720 4.735429 5.202940 4.562793 3.486767 2.051863 3.215232 4.341588 4.232192 2.963999 2.741447 0.984088 1.620281 0.000000 5.241726 4.507297 4.591471 4.634454 4.587302 4.488717 3.065910 3.155301 3.257766 3.257786 3.143168 1.870000 3.314686 4.076411 2.683225 0.000000 4.581393 4.553889 5.252785 4.601089 3.219884 3.165995 3.134292 4.553889 4.581393 3.219884 1.870000 3.165995 3.367783 3.203116 3.203116 3.629520 0.000000 4.612739 5.276514 4.606350 3.218848 3.210240 4.577714 4.523062 4.591165 3.204613 1.870000 3.162524 3.175746 5.641317 6.018314 5.483838 3.861104 3.791497 0.000000 4.611534 4.584112 3.209824 3.218761 4.604583 5.251791 4.514310 3.177616 1.870000 3.195495 4.564454 3.167691 5.689641 6.485061 5.668528 3.864903 6.059700 3.762974 0.000000 3.204613 4.591165 4.606350 3.218848 1.870000 3.175746 4.523062 5.276514 4.612739 3.210240 3.162524 4.577714 5.641317 5.483838 6.018314 6.079534 3.791497 3.794178 6.115419 0.000000 3.198474 4.579144 3.192944 1.870000 3.188085 4.565836 5.180588 4.579144 3.198474 3.188085 4.552936 4.565836 6.686338 7.047818 7.047818 6.163556 6.104926 3.787893 3.793152 3.787893 0.000000 1.870000 3.177616 3.209824 3.218761 3.195495 3.167691 4.514310 4.584112 4.611534 4.604583 4.564454 5.251791 5.689641 5.668528 6.485061 7.108857 6.059700 6.115419 6.124744 3.762974 3.793152 0.000000 3.201488 3.176883 1.870000 3.205726 4.599016 4.573612 4.522374 3.176883 3.201488 4.599016 5.256463 4.573612 5.738253 6.307143 6.307143 6.090546 7.122233 6.103008 3.784042 6.103008 3.770061 3.784042 0.000000 3.257766 3.155301 4.591471 4.634454 3.257786 1.870000 3.065910 4.507297 5.241726 4.587302 3.143168 4.488717 3.314686 2.683225 4.076411 5.812223 3.629520 6.079534 7.108857 3.861104 6.163556 3.864903 6.090546 0.000000 3.223571 1.870000 3.226507 4.614850 4.603002 3.184843 3.149574 3.176378 4.595866 5.274930 4.571375 4.554070 3.532129 3.715645 4.449586 5.911986 5.975807 7.143790 6.084788 6.082805 6.116216 3.790983 3.800533 3.668022 0.000000 4.595866 3.176378 3.226507 4.614850 5.274930 4.554070 3.149574 1.870000 3.223571 4.603002 4.571375 3.184843 3.532129 4.449586 3.715645 3.668022 5.975807 6.082805 3.790983 7.143790 6.116216 6.084788 3.800533 5.911986 3.698619 0.000000 B12Cl11H2O(1-) CS 2 CS 2 CS 2 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 0 535.7143999999998 AuxInfo=1/0/N:4,1,3,5,9,10,2,6,8,11,12,7,21,22,23,20,19,18,25,24,26,17,16,13/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.3/rA:26B6B6B6B6B6B6B6B6B6B6B6B6O3HHClClClClClClClClClClCl/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s7;s13;s13;s12;s11;s10;s9;s5;s4;s1;s3;s6;s2;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1422645 0.1413051 0.1345855 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 0 535.7143999999998 AuxInfo=1/0/N:4,1,3,5,9,10,2,6,8,11,12,7,21,22,23,20,19,18,25,24,26,17,16,13/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.3/rA:26B6B6B6B6B6B6B6B6B6B6B6B6O3HHClClClClClClClClClClCl/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s7;s13;s13;s12;s11;s10;s9;s5;s4;s1;s3;s6;s2;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.783197 0.000000 1.794099 1.781412 0.000000 1.792695 2.887504 1.787002 0.000000 1.793891 2.907617 2.902341 1.787737 0.000000 1.773594 1.795200 2.884326 2.874425 1.783232 0.000000 2.803184 1.744544 2.802734 3.290910 2.818385 1.737165 0.000000 2.890732 1.790323 1.775911 2.881079 3.412030 2.891794 1.743073 0.000000 2.909522 2.902830 1.797163 1.793184 2.909873 3.398853 2.809699 1.784661 0.000000 2.909557 3.422957 2.905042 1.787715 1.802145 2.896857 2.824151 2.907146 1.796688 0.000000 2.870615 2.902398 3.381401 2.850659 1.761206 1.782542 1.758469 2.897770 2.874128 1.764761 0.000000 3.378811 2.887852 2.869437 2.856912 2.879307 2.872607 1.737545 1.787097 1.762732 1.774441 1.777125 0.000000 4.202270 2.900371 4.204069 4.798459 4.145069 2.832281 1.514737 2.838071 4.137215 4.106073 2.755425 2.735593 0.000000 4.447171 3.366064 4.802503 5.195475 4.217012 2.826678 2.056825 3.646381 4.797390 4.449819 2.841218 3.346055 0.974015 0.000000 4.822541 3.600121 4.616587 5.098754 4.544437 3.526776 2.022216 3.055098 4.171660 4.127865 2.949187 2.581133 0.987020 1.601538 0.000000 5.173469 4.438792 4.533773 4.581463 4.526400 4.415315 2.986944 3.094766 3.219098 3.214824 3.073140 1.810719 3.129811 3.746106 2.395302 0.000000 4.515460 4.474269 5.177687 4.545141 3.174125 3.092203 3.049243 4.472381 4.520520 3.178010 1.803570 3.098540 3.234551 2.887766 3.197445 3.521558 0.000000 4.536581 5.209900 4.529855 3.140563 3.142027 4.517389 4.452088 4.524111 3.133226 1.786986 3.103483 3.115011 5.522773 5.784195 5.327082 3.828454 3.766142 0.000000 4.531186 4.516539 3.131887 3.138173 4.531549 5.184885 4.437840 3.113874 1.786049 3.130069 4.494393 3.107072 5.577888 6.335063 5.406172 3.846979 5.951537 3.682128 0.000000 3.130473 4.523178 4.524913 3.135894 1.786337 3.117661 4.446800 5.198345 4.533413 3.136644 3.099924 4.500942 5.585969 5.418714 5.986128 5.958937 3.761421 3.697422 5.963461 0.000000 3.120626 4.499268 3.114178 1.785637 3.114960 4.491251 5.076526 4.494733 3.121405 3.114301 4.466875 4.476317 6.583458 6.958469 6.853191 6.053340 5.995685 3.686418 3.684223 3.679943 0.000000 1.786285 3.110743 3.130540 3.135218 3.124063 3.108884 4.431378 4.507216 4.531186 4.528167 4.488579 5.165095 5.679330 5.790148 6.422386 6.957470 5.941877 5.963266 5.960180 3.672989 3.678460 0.000000 3.127651 3.107803 1.785708 3.126898 4.519983 4.502612 4.431013 3.105274 3.128656 4.521904 5.167080 4.489180 5.682764 6.346345 6.104983 5.973269 6.962728 5.952642 3.677603 5.947858 3.664920 3.679539 0.000000 3.199046 3.123422 4.544074 4.568192 3.186948 1.804549 3.039768 4.476646 5.196281 4.533006 3.093591 4.448293 3.387088 2.883291 4.222453 5.700781 3.540785 5.958192 6.981150 3.768234 6.019998 3.793977 5.979459 0.000000 3.148286 1.790216 3.156353 4.537226 4.531763 3.120542 3.093328 3.123372 4.536366 5.212022 4.507131 4.495854 3.588591 3.963204 4.432008 5.792124 5.837309 6.998664 5.957324 5.950378 5.963671 3.699835 3.713080 3.631740 0.000000 4.535278 3.124293 3.168102 4.543674 5.204797 4.494502 3.079726 1.795077 3.156489 4.532363 4.494699 3.110312 3.460608 4.417262 3.470479 3.572653 5.820876 5.950726 3.712824 6.990703 5.977396 5.963260 3.736336 5.838101 3.655781 0.000000 B12Cl11H2O(1-) 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 0 535.7143999999998 AuxInfo=1/0/N:4,1,3,5,9,10,2,6,8,11,12,7,21,22,23,20,19,18,25,24,26,17,16,13/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.3/rA:26B6B6B6B6B6B6B6B6B6B6B6B6O3HHClClClClClClClClClClCl/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s7;s13;s13;s12;s11;s10;s9;s5;s4;s1;s3;s6;s2;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1474800 0.1466968 0.1403325 = 4.99D-02 ExpMax= 1.47D+06 ExpMxC= 1.67D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A") (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 51 vectors produced by pass 0 Test12= 3.44D-13 1.85D-09 XBig12= 2.19D-01 9.13D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.44D-13 1.85D-09 XBig12= 8.22D-02 3.20D-02. 51 vectors produced by pass 2 Test12= 3.44D-13 1.85D-09 XBig12= 2.21D-03 3.74D-03. 51 vectors produced by pass 3 Test12= 3.44D-13 1.85D-09 XBig12= 1.83D-04 1.61D-03. 51 vectors produced by pass 4 Test12= 3.44D-13 1.85D-09 XBig12= 4.32D-06 2.28D-04. 51 vectors produced by pass 5 Test12= 3.44D-13 1.85D-09 XBig12= 2.45D-08 2.40D-05. 51 vectors produced by pass 6 Test12= 3.44D-13 1.85D-09 XBig12= 1.34D-10 1.15D-06. 42 vectors produced by pass 7 Test12= 3.44D-13 1.85D-09 XBig12= 1.05D-12 8.28D-08. 10 vectors produced by pass 8 Test12= 3.44D-13 1.85D-09 XBig12= 6.96D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 409 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 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 5 5 5 5 5 5 5 5 5 5 5 5 8 1 1 17 17 17 17 17 17 17 17 17 17 17 0.011192268 0.007454137 -0.022213733 -0.011623044 0.016805298 -0.012165280 0.010746318 0.023607120 -0.000000000 0.025645774 0.000902670 0.000000000 0.011767284 -0.018431732 -0.013792279 -0.011239886 -0.005483104 -0.016035118 0.002702304 0.000953589 0.000000000 -0.011623044 0.016805298 0.012165280 0.011192268 0.007454137 0.022213733 0.011767284 -0.018431732 0.013792279 -0.009177668 -0.018048285 -0.000000000 -0.011239886 -0.005483104 0.016035118 -0.002478525 -0.005609383 0.000000000 0.001570668 0.001836621 0.004420431 0.001570668 0.001836621 -0.004420431 0.010663611 0.005870748 -0.018340823 0.009611811 0.022226461 -0.000000000 -0.012423482 0.020466146 -0.015304772 -0.011620090 -0.007994539 -0.024730942 -0.012423482 0.020466146 0.015304772 -0.028917045 -0.000756846 0.000000000 -0.011620090 -0.007994539 0.024730942 -0.011712303 -0.026292787 -0.000000000 0.010663611 0.005870748 0.018340823 0.013502338 -0.019014846 0.013488861 0.013502338 -0.019014846 -0.013488861 0.028917045 0.013582497 9 -5438.40173181 1-A'. -101.43905 -101.43905 -101.43380 -101.42161 -101.42161 -101.41066 -101.41066 -101.40893 -101.40893 -101.40703 -101.40436 -19.21998 -9.37066 -9.37066 -9.36544 -9.35313 -9.35313 -9.34213 -9.34213 -9.34040 -9.34040 -9.33849 -9.33582 -7.13089 -7.13089 -7.12581 -7.12542 -7.12542 -7.12459 -7.12459 -7.11995 -7.11949 -7.11370 -7.11370 -7.10742 -7.10742 -7.10722 -7.10722 -7.10277 -7.10277 -7.10104 -7.10104 -7.09914 -7.09648 -7.09631 -7.09631 -7.09628 -7.09628 -7.09457 -7.09457 -7.09454 -7.09454 -7.09265 -7.09264 -7.08999 -7.08996 -6.73476 -6.72101 -6.72100 -6.71965 -6.71880 -6.71855 -6.71437 -6.71415 -6.71331 -6.71329 -6.71187 -6.71027 -1.10619 -0.77009 -0.74435 -0.73741 -0.73275 -0.72447 -0.71990 -0.71279 -0.71182 -0.70552 -0.70391 -0.70179 -0.69959 -0.61474 -0.59410 -0.57281 -0.57045 -0.53161 -0.45136 -0.42040 -0.41921 -0.41915 -0.40590 -0.39398 -0.36268 -0.32571 -0.32535 -0.32097 -0.31845 -0.31740 -0.31185 -0.30961 -0.30392 -0.29709 -0.28878 -0.28437 -0.28405 -0.28245 -0.28055 -0.24544 -0.23795 -0.23683 -0.23486 -0.23276 -0.23132 -0.22330 -0.22160 -0.21844 -0.21680 -0.21213 -0.21206 -0.21167 -0.20982 -0.20979 -0.19970 -0.19924 -0.19891 -0.18308 -0.18081 -0.18021 -0.18000 0.00397 0.03689 0.08690 0.09212 0.09348 0.09721 0.09868 0.10006 0.10352 0.10505 0.12805 0.13208 0.13418 0.13673 0.14246 0.15318 0.15373 0.15434 0.15555 0.15759 0.15922 0.17239 0.18458 0.19634 0.20018 0.20531 0.20811 0.21023 0.21144 0.21586 0.22016 0.22324 0.23143 0.23256 0.23386 0.23436 0.23847 0.23854 0.23969 0.24030 0.24110 0.24448 0.24522 0.24666 0.24936 0.25296 0.25586 0.25599 0.25687 0.25851 0.25958 0.26190 0.26279 0.27327 0.27382 0.27730 0.28183 0.28325 0.28508 0.28811 0.28866 0.29030 0.29226 0.29321 0.29329 0.29838 0.30043 0.30628 0.30746 0.31078 0.31283 0.31664 0.32086 0.32308 0.32756 0.33189 0.33584 0.33727 0.34544 0.35635 0.35927 0.36308 0.37022 0.37504 0.39522 0.39758 0.39814 0.40328 0.40901 0.41045 0.41661 0.42088 0.42322 0.42417 0.42557 0.42760 0.42773 0.42895 0.43029 0.43307 0.43405 0.43564 0.43605 0.44687 0.44970 0.45959 0.46780 0.46869 0.47389 0.47760 0.47780 0.48233 0.48276 0.48491 0.48536 0.48762 0.48949 0.49121 0.49152 0.49310 0.49753 0.49817 0.49942 0.49996 0.50293 0.50375 0.50786 0.51049 0.51585 0.51690 0.51916 0.52000 0.52072 0.52133 0.52403 0.52511 0.52533 0.52855 0.52915 0.53377 0.53509 0.54371 0.54928 0.55606 0.55998 0.56044 0.56312 0.56684 0.58010 0.58557 0.58755 0.59299 0.59424 0.59459 0.59487 0.59799 0.59858 0.59871 0.60520 0.62520 0.63052 0.63290 0.64409 0.65120 0.65538 0.65733 0.65946 0.66489 0.66934 0.67248 0.68255 0.68609 0.68867 0.69034 0.69156 0.69816 0.70614 0.71266 0.71532 0.71988 0.72091 0.72498 0.72539 0.72886 0.73231 0.73240 0.73776 0.74134 0.74285 0.74855 0.75334 0.76093 0.76479 0.76952 0.77145 0.77317 0.77330 0.77602 0.77725 0.77929 0.77956 0.78189 0.78678 0.79035 0.79071 0.79898 0.80447 0.80712 0.81325 0.81568 0.82299 0.83518 0.83567 0.83581 0.83846 0.84152 0.84544 0.85041 0.85837 0.86512 0.87429 0.87509 0.88735 0.89187 0.89903 0.90135 0.90938 0.91122 0.92992 0.93101 0.93785 0.94058 0.94862 0.95530 0.95911 0.96026 0.97212 0.97748 0.98094 0.98490 1.00533 1.00758 1.00888 1.01891 1.01908 1.02127 1.02462 1.02733 1.03252 1.03521 1.03985 1.04886 1.05298 1.05349 1.06355 1.06483 1.07396 1.08871 1.10037 1.10092 1.11129 1.11694 1.11804 1.12441 1.12545 1.12662 1.13134 1.14080 1.14661 1.14764 1.15371 1.15371 1.15666 1.15899 1.16178 1.16271 1.17482 1.19070 1.20185 1.20595 1.20733 1.20900 1.21975 1.22086 1.23689 1.23815 1.24856 1.25029 1.25545 1.25584 1.25692 1.26089 1.26154 1.26217 1.26545 1.26671 1.27937 1.28202 1.28633 1.28797 1.29107 1.29467 1.29665 1.30098 1.30167 1.30369 1.31222 1.31536 1.31709 1.32155 1.32204 1.32877 1.33222 1.33668 1.33933 1.34055 1.35169 1.35169 1.35348 1.35354 1.35736 1.36093 1.36159 1.36585 1.36655 1.36976 1.37225 1.38148 1.38343 1.38835 1.38842 1.39005 1.39412 1.39448 1.40100 1.40423 1.40748 1.41846 1.42864 1.43057 1.43225 1.43544 1.43696 1.44656 1.44820 1.46018 1.46372 1.46409 1.46745 1.46766 1.47019 1.47057 1.47430 1.47662 1.47832 1.48160 1.48200 1.48484 1.48775 1.49178 1.49243 1.49702 1.49876 1.49887 1.50318 1.50360 1.50486 1.51048 1.51110 1.51318 1.51734 1.51802 1.51956 1.52735 1.52997 1.53085 1.53306 1.53847 1.53935 1.54416 1.54626 1.55284 1.55871 1.55935 1.56031 1.56191 1.56343 1.56802 1.56854 1.57408 1.57577 1.58380 1.58662 1.58990 1.59317 1.59404 1.61850 1.62219 1.62370 1.62603 1.63062 1.63555 1.63802 1.64270 1.64849 1.64859 1.65395 1.65459 1.66709 1.66962 1.67356 1.68219 1.68305 1.68545 1.69055 1.69175 1.69794 1.70049 1.70366 1.70570 1.71192 1.71772 1.71977 1.72366 1.72761 1.73007 1.73869 1.74520 1.74738 1.75527 1.76729 1.77120 1.77359 1.77501 1.78775 1.79200 1.79488 1.79580 1.80357 1.80819 1.81214 1.81941 1.82033 1.82431 1.82529 1.82621 1.83093 1.83233 1.83899 1.84135 1.84703 1.84940 1.86024 1.86284 1.86470 1.87059 1.87393 1.87907 1.89298 1.89646 1.90968 1.92015 1.92074 1.93740 1.94472 1.94743 1.96195 1.96419 1.96521 1.96866 1.97160 1.97463 1.98272 1.98477 1.98911 1.99452 1.99453 1.99909 1.99984 2.00054 2.00799 2.01040 2.01741 2.01940 2.02244 2.03059 2.03275 2.04120 2.04554 2.04766 2.05189 2.05417 2.05929 2.06754 2.07082 2.07227 2.07776 2.07825 2.07848 2.08190 2.09283 2.09441 2.10171 2.10495 2.11019 2.11029 2.11496 2.11539 2.12065 2.12098 2.12681 2.12911 2.13025 2.14705 2.15197 2.15940 2.17085 2.17889 2.18133 2.19573 2.21081 2.21118 2.21507 2.22083 2.23099 2.23539 2.23883 2.25573 2.26709 2.27091 2.27169 2.28021 2.28081 2.29164 2.29222 2.29567 2.29760 2.30026 2.30029 2.30839 2.31092 2.31264 2.31604 2.32080 2.32163 2.33128 2.35145 2.35563 2.36801 2.37030 2.38908 2.39669 2.39879 2.40467 2.40499 2.41322 2.41803 2.42091 2.42662 2.43101 2.44014 2.45540 2.45739 2.46940 2.48170 2.49737 2.51856 2.54064 2.55912 2.56032 2.56614 2.57041 2.59001 2.59342 2.60014 2.60903 2.61188 2.61597 2.62522 2.62682 2.63384 2.64238 2.64553 2.64665 2.65462 2.66056 2.66965 2.67771 2.68153 2.69227 2.69640 2.69704 2.70480 2.70706 2.71931 2.73161 2.73195 2.73281 2.74131 2.74234 2.74491 2.74649 2.74970 2.76016 2.76228 2.76624 2.77603 2.78313 2.79521 2.80589 2.82299 2.83179 2.83952 2.84158 2.85698 2.87041 2.87334 2.87813 2.87841 2.88763 2.89128 2.89868 2.90332 2.93053 2.94118 2.94905 2.94945 2.97739 2.98811 2.99288 2.99761 3.00755 3.01636 3.03416 3.03661 3.04459 3.04657 3.06425 3.07330 3.10352 3.10869 3.11364 3.11538 3.11557 3.12213 3.14614 3.15059 3.15256 3.15662 3.15958 3.17102 3.17186 3.17593 3.19843 3.20267 3.20560 3.20596 3.21072 3.23936 3.25005 3.25675 3.26925 3.28168 3.28730 3.28793 3.29974 3.30028 3.31523 3.31528 3.32307 3.33781 3.35638 3.36684 3.37850 3.37899 3.39210 3.39615 3.40167 3.40876 3.41057 3.41137 3.41568 3.41918 3.41974 3.42120 3.42641 3.43701 3.44144 3.44330 3.45396 3.45698 3.45950 3.46549 3.46719 3.46844 3.47198 3.47619 3.48037 3.48137 3.49302 3.49563 3.49919 3.50226 3.50966 3.51061 3.52254 3.52363 3.53391 3.53565 3.54037 3.54469 3.54737 3.54828 3.55400 3.55569 3.55965 3.56052 3.56264 3.56599 3.56886 3.57406 3.58133 3.58695 3.59534 3.60251 3.60671 3.60842 3.61656 3.62927 3.63221 3.63226 3.63325 3.63439 3.63897 3.63917 3.64093 3.64604 3.65023 3.65247 3.65291 3.65417 3.65657 3.66009 3.66234 3.66613 3.67064 3.67423 3.67487 3.67783 3.67841 3.68314 3.68822 3.69252 3.69744 3.70167 3.70544 3.70676 3.70790 3.70853 3.71402 3.71693 3.72142 3.72397 3.72482 3.72793 3.73028 3.73097 3.73365 3.73579 3.74135 3.74368 3.74709 3.74839 3.75073 3.75090 3.75783 3.75871 3.75872 3.76158 3.76244 3.76721 3.76728 3.76840 3.77234 3.77554 3.77810 3.78357 3.79344 3.79687 3.79940 3.80118 3.80214 3.80229 3.80600 3.80813 3.81304 3.81687 3.82199 3.82605 3.83243 3.83613 3.83651 3.84271 3.84803 3.84850 3.85691 3.86466 3.86522 3.86950 3.87299 3.88749 3.89414 3.89459 3.89610 3.90018 3.90549 3.91381 3.91447 3.91646 3.92477 3.92498 3.93383 3.93613 3.93804 3.93870 3.94098 3.94410 3.94762 3.94963 3.95436 3.95515 3.95876 3.96084 3.96100 3.96418 3.97015 3.97030 3.97703 3.98379 3.99386 3.99431 3.99728 3.99939 4.00164 4.00334 4.00691 4.00734 4.00952 4.01473 4.01880 4.02830 4.03467 4.04202 4.04905 4.05805 4.06479 4.06746 4.06861 4.08116 4.08170 4.08391 4.08773 4.09051 4.10009 4.11097 4.11324 4.11587 4.11854 4.12310 4.12703 4.12768 4.12946 4.13452 4.14324 4.14816 4.15322 4.15367 4.15548 4.15729 4.16067 4.16677 4.17217 4.17600 4.17665 4.18187 4.18479 4.19553 4.19595 4.20575 4.20989 4.21484 4.21559 4.22131 4.23307 4.23724 4.24429 4.24814 4.24982 4.25622 4.26076 4.26314 4.27222 4.27438 4.27996 4.28139 4.28484 4.29117 4.29519 4.29548 4.30518 4.30686 4.30983 4.31250 4.31693 4.32231 4.32853 4.33686 4.33946 4.34326 4.34611 4.34660 4.35417 4.35579 4.36095 4.36759 4.37404 4.38672 4.38809 4.39218 4.39489 4.40136 4.41074 4.41434 4.41497 4.41887 4.41966 4.43059 4.43369 4.43727 4.44112 4.44636 4.44714 4.44963 4.45525 4.45796 4.46506 4.46889 4.47208 4.47435 4.47710 4.48082 4.48541 4.48877 4.49644 4.49760 4.50105 4.51125 4.51497 4.51937 4.52634 4.53587 4.54222 4.54325 4.54759 4.55591 4.56172 4.56688 4.57104 4.57521 4.60012 4.60676 4.60691 4.63998 4.65907 4.66329 4.67483 4.67747 4.69103 4.69313 4.69696 4.70646 4.70912 4.71169 4.71309 4.72229 4.72664 4.72823 4.73590 4.74000 4.74290 4.74655 4.74764 4.75542 4.76071 4.76141 4.76684 4.76822 4.77155 4.78264 4.79649 4.80224 4.80298 4.80679 4.80730 4.82068 4.82328 4.82638 4.83165 4.83802 4.84400 4.84823 4.85328 4.86248 4.87406 4.88451 4.89518 4.89934 4.90565 4.91556 4.91929 4.92451 4.92945 4.94603 4.94859 4.95551 4.95707 4.95887 4.96834 4.97942 4.98054 4.99936 4.99989 5.00832 5.02148 5.02311 5.02705 5.03473 5.04032 5.04072 5.04755 5.05373 5.05817 5.06018 5.06288 5.06535 5.08351 5.08621 5.09180 5.09712 5.10391 5.11584 5.12463 5.12555 5.13091 5.13165 5.14125 5.14130 5.15092 5.15745 5.16582 5.17127 5.17964 5.19201 5.19634 5.20278 5.22343 5.23295 5.24158 5.26080 5.26173 5.28335 5.28352 5.29984 5.29987 5.30648 5.31484 5.32132 5.32609 5.33273 5.33952 5.34251 5.35219 5.36173 5.36696 5.37022 5.38278 5.40019 5.40324 5.41691 5.41723 5.42995 5.43798 5.44462 5.44741 5.47183 5.48081 5.48674 5.49107 5.49284 5.49484 5.49695 5.50171 5.50347 5.50483 5.51091 5.51696 5.51763 5.52178 5.52840 5.53281 5.53865 5.54142 5.54428 5.54721 5.55082 5.56156 5.56896 5.57132 5.58870 5.59829 5.61076 5.61623 5.62360 5.62907 5.63952 5.65341 5.65400 5.66743 5.66800 5.67153 5.67489 5.67545 5.68193 5.70040 5.70365 5.70510 5.73624 5.73891 5.76476 5.76599 5.78306 5.78532 5.82167 5.82779 5.83185 5.83547 5.84693 5.85886 5.86791 5.87852 5.88227 5.90297 5.90903 5.91981 5.93768 5.94332 5.94891 5.95463 5.95996 5.96440 5.97659 5.99611 6.00172 6.00188 6.02221 6.04739 6.05585 6.06587 6.14430 6.15872 6.16847 6.17459 6.17981 6.18471 6.20354 6.20678 6.21786 6.22472 6.22525 6.23331 6.24402 6.25586 6.26035 6.26864 6.27197 6.29508 6.30522 6.31026 6.34059 6.36152 6.37321 6.38574 6.38984 6.39428 6.39680 6.39964 6.41937 6.42059 6.42179 6.43094 6.45406 6.48155 6.48749 6.49336 6.49669 6.51016 6.52198 6.53280 6.53814 6.54551 6.55218 6.56083 6.56914 6.57885 6.58544 6.59089 6.59447 6.61417 6.67318 6.69078 6.70093 6.72388 6.81951 6.92398 7.16174 7.27493 7.31898 7.33835 7.36075 7.38030 7.39682 7.41389 7.42816 7.49037 7.51833 7.58599 7.64816 7.65571 7.65878 7.70310 7.71566 7.78274 7.80591 7.80734 7.83635 7.93721 8.14734 8.18309 8.33913 8.36357 8.41240 8.43911 8.65950 8.69469 8.70914 8.75282 8.89674 8.92692 8.95588 9.12455 9.20612 9.21768 9.23263 9.25433 9.25838 9.26566 9.27282 9.27794 9.37004 9.39273 9.39516 9.86834 10.17378 10.43901 10.47680 10.74584 10.78008 10.83695 10.84342 10.84730 10.85022 10.85226 10.85331 10.85509 10.85810 10.85844 10.86479 10.87490 10.87614 10.87626 10.87737 10.87768 10.88242 10.88731 10.89932 10.90120 10.90668 10.91021 10.91119 11.01023 11.07164 11.07786 11.09690 11.10483 11.11103 11.11133 11.11190 11.12083 11.12279 11.13495 11.13795 11.13816 11.14130 11.14207 11.18977 11.19342 11.19838 11.20030 11.20194 11.22583 11.22806 11.23376 11.25483 11.40887 11.53760 11.53784 11.53849 11.59284 11.60938 11.61403 11.64400 11.66643 11.67027 11.67876 11.67928 11.70094 11.89939 11.94791 12.16407 12.29907 12.34971 12.60319 12.72409 13.24979 13.58914 13.88035 13.95872 15.02998 16.42148 16.46688 20.36309 20.64377 20.64453 20.66770 20.67460 20.67845 20.71464 20.71557 20.71972 20.73264 20.74475 20.91690 29.31438 29.38975 29.40565 29.44134 29.44576 29.44582 29.45548 29.45760 29.57182 29.60051 29.60058 41.83284 41.83519 41.83605 41.83990 41.84293 41.84700 41.84734 41.85094 41.85137 41.85189 41.85912 41.85928 41.86070 41.86230 41.86258 41.86393 41.86481 41.86631 41.86666 41.86691 41.86762 41.86775 41.93644 41.95516 41.95979 41.97584 41.99480 41.99601 42.00125 42.00215 42.03186 42.03711 42.04044 49.08204 98.75715 98.83575 98.85087 98.88769 98.89178 98.89238 98.89933 98.90325 99.01432 99.03958 99.03959 103.36276 103.59466 103.60533 103.62168 103.62195 103.62521 103.63445 103.63823 103.64596 103.65611 103.68155 103.84671 254.25641 526.22731 526.35438 526.37957 526.42794 526.43761 526.43831 526.45340 526.45528 526.63788 526.68368 526.68593 1-A'. Mulliken charges: 1 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 B B B B B B B B B B B B O H H Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0.173948 0.068308 0.205599 0.143460 0.111743 0.286246 0.151707 0.068308 0.173948 0.111743 0.224768 0.286246 -0.422092 0.305460 0.305460 -0.304197 -0.303022 -0.283732 -0.288137 -0.283732 -0.285282 -0.288137 -0.286645 -0.304197 -0.283886 -0.283886 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 B B B B B B B B B B B B O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0.173948 0.068308 0.205599 0.143460 0.111743 0.286246 0.151707 0.068308 0.173948 0.111743 0.224768 0.286246 0.188829 -0.304197 -0.303022 -0.283732 -0.288137 -0.283732 -0.285282 -0.288137 -0.286645 -0.304197 -0.283886 -0.283886 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 505.788 1.077 516.753 0.000 -0.000 519.320 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6284 -2.2312 -0.0000 7.9480 -225.2406 -255.6526 -253.8572 -8.4034 -0.0000 0.0000 19.6762 -10.7358 -8.9404 -8.4034 -0.0000 0.0000 115.5173 -1.5356 -0.0000 2.4715 -32.2211 -0.0000 4.6167 -4.2031 -0.0000 -0.0000 -3973.6997 -4842.3886 -4766.8465 -123.9844 0.0000 -4.4995 0.0000 -0.0000 0.0000 -1524.9472 -1514.2568 -1604.6151 -0.0000 0.0000 -9.5947 (A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')