Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f 14s9p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s5p3d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 N C H C H C H H H O H C O N H C H C H H C O N H H C O N H C H C H H C O N H H C O N H C H C H H C H H S C H H H C O N H C H C H H C C H C H C H C H C H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H C H H N H H H C O N H C H C H H C O C O N H C H C H C H H H C H H C H H H C O N H C H C H H C N C H N H C H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H C H H N H H H C O N H C H C H H C C H C H C H C H C H C O N H C H C H H C N C H N H C H C O N H C H C H H C H H C O C O H H H O H O H O H 1 2 3 2 3 2 3 3 3 4 3 2 4 1 3 2 3 2 3 3 2 4 1 3 3 2 4 1 3 2 3 2 3 3 2 4 1 3 3 2 4 1 3 2 3 2 3 3 2 3 3 5 2 3 3 3 2 4 1 3 2 3 2 3 3 2 2 3 2 3 2 3 2 3 2 3 2 4 1 3 2 3 2 3 2 3 3 3 2 3 3 2 3 3 3 2 4 1 3 2 3 2 3 3 2 3 3 2 3 3 2 3 3 1 3 3 3 2 4 1 3 2 3 2 3 3 2 4 2 4 1 3 2 3 2 3 2 3 3 3 2 3 3 2 3 3 3 2 4 1 3 2 3 2 3 3 2 1 2 3 1 3 2 3 2 4 1 3 2 3 2 3 2 3 3 3 2 3 3 2 3 3 3 2 4 1 3 2 3 2 3 3 2 3 3 2 3 3 2 3 3 1 3 3 3 2 4 1 3 2 3 2 3 3 2 2 3 2 3 2 3 2 3 2 3 2 4 1 3 2 3 2 3 3 2 1 2 3 1 3 2 3 2 4 1 3 2 3 2 3 3 2 3 3 2 4 2 4 3 3 3 4 3 4 3 4 3 1755.125500000001 AuxInfo=1/0/N:92,180,144,85,173,137,6,53,89,177,141,220,71,218,222,69,73,193,105,196,108,216,224,67,75,190,102,249,252,46,199,111,49,212,63,232,154,32,18,124,241,163,237,159,83,171,135,4,215,66,235,157,188,100,44,247,210,61,230,152,30,16,122,35,21,255,127,2,81,169,133,206,118,57,226,243,40,26,77,165,129,12,96,184,148,257,202,114,37,23,1,239,161,236,158,42,186,98,245,208,59,228,28,120,14,150,79,167,131,10,36,22,264,256,266,128,207,119,58,227,244,41,27,78,166,130,13,97,185,149,262,258,52/E:(14,15)(16,17)(22,23)(24,25)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,25.3,41.3,42.3,43.3,44.3,49.3,50.3,51.3,52.3,64.3,65.3,66.3,67.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.4,88.4,91.4,94.2,95.2,111.1,112.1,114.1,116.1,117.1,118.1,119.1,120.1,121.1,122.1,123.1,124.1,125.1,126.1,127.1,128.1,129.1,130.1,132.1/rA:267N4CHCHCHHHOHC3O1NHCHCHHC3O1NHHC3O1NHCHCHHC3O1NHHC3O1NHCHCHHCHHSCHHHC3O1NHCHCHHC3C3HC3HC3HC3HC3HC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHCHHCHHCHHN4HHHC3O1NHCHCHHC3O1C3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHC3N2C3HNHC3HC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHCHHCHHCHHN4HHHC3O1NHCHCHHC3C3HC3HC3HC3HC3HC3O1NHCHCHHC3N2C3HNHC3HC3O1NHCHCHHCHHC3O1C3O1HHHOHOHOH/rB:s1;s2;s2;s4;s4;s6;s6;s6;s4;s10;s2;s12;s12;s14;s14;s16;s16;s18;s18;s18;s21;s21;s23;s23;s16;s26;s26;s28;s28;s30;s30;s32;s32;s32;s35;s35;s37;s37;s30;s40;s40;s42;s42;s44;s44;s46;s46;s46;s49;s49;s49;s52;s53;s53;s53;s44;s57;s57;s59;s59;s61;s61;s63;s63;s63;s66;s67;s67;s69;s69;s71;s71;s73;s66s73;s75;s61;s77;s77;s79;s79;s81;s81;s83;s83;s85;s85;s85;s83;s89;s89;s89;s92;s92;s92;s81;s96;s96;s98;s98;s100;s100;s102;s102;s102;s105;s105;s105;s108;s108;s108;s111;s111;s111;s114;s114;s114;s100;s118;s118;s120;s120;s122;s122;s124;s124;s124;s127;s122;s129;s129;s131;s131;s133;s133;s135;s135;s137;s137;s137;s135;s141;s141;s141;s144;s144;s144;s133;s148;s148;s150;s150;s152;s152;s154;s154;s154;s157;s158;s159;s159;s161;s157s161;s163;s152;s165;s165;s167;s167;s169;s169;s171;s171;s173;s173;s173;s171;s177;s177;s177;s180;s180;s180;s169;s184;s184;s186;s186;s188;s188;s190;s190;s190;s193;s193;s193;s196;s196;s196;s199;s199;s199;s202;s202;s202;s188;s206;s206;s208;s208;s210;s210;s212;s212;s212;s215;s216;s216;s218;s218;s220;s220;s222;s215s222;s224;s210;s226;s226;s228;s228;s230;s230;s232;s232;s232;s235;s236;s237;s237;s239;s235s239;s241;s230;s243;s243;s245;s245;s247;s247;s249;s249;s249;s252;s252;s252;s255;s247;s257;s1;s1;s1;s257;s262;s255;s264;s127;s266;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 7993 IntName TNNMFIKDIHIKFHE HFTyp RHF Charge 3 Mult 1 NEL 1008 Dim 6010 ENuc 29655.6259320448 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 6.930e-06 Time for diagonalization 12.823 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 7.146 sec Total time needed 20.147 sec 3 1 TPSS D3BJ def2-TZVPP def2/J PAL8 defgrid2 XYZFILE CHELPG maxcore 8192 1755.125500000001 AuxInfo=1/0/N:92,180,144,85,173,137,6,53,89,177,141,220,71,218,222,69,73,193,105,196,108,216,224,67,75,190,102,249,252,46,199,111,49,212,63,232,154,32,18,124,241,163,237,159,83,171,135,4,215,66,235,157,188,100,44,247,210,61,230,152,30,16,122,35,21,255,127,2,81,169,133,206,118,57,226,243,40,26,77,165,129,12,96,184,148,257,202,114,37,23,1,239,161,236,158,42,186,98,245,208,59,228,28,120,14,150,79,167,131,10,36,22,264,256,266,128,207,119,58,227,244,41,27,78,166,130,13,97,185,149,262,258,52/E:(14,15)(16,17)(22,23)(24,25)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,25.3,41.3,42.3,43.3,44.3,49.3,50.3,51.3,52.3,64.3,65.3,66.3,67.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.4,88.4,91.4,94.2,95.2,111.1,112.1,114.1,116.1,117.1,118.1,119.1,120.1,121.1,122.1,123.1,124.1,125.1,126.1,127.1,128.1,129.1,130.1,132.1/rA:267N4CHCHCHHHOHC3O1NHCHCHHC3O1NHHC3O1NHCHCHHC3O1NHHC3O1NHCHCHHCHHSCHHHC3O1NHCHCHHC3C3HC3HC3HC3HC3HC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHCHHCHHCHHN4HHHC3O1NHCHCHHC3O1C3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHC3N2C3HNHC3HC3O1NHCHCHCHHHCHHCHHHC3O1NHCHCHHCHHCHHCHHN4HHHC3O1NHCHCHHC3C3HC3HC3HC3HC3HC3O1NHCHCHHC3N2C3HNHC3HC3O1NHCHCHHCHHC3O1C3O1HHHOHOHOH/rB:s1;s2;s2;s4;s4;s6;s6;s6;s4;s10;s2;s12;s12;s14;s14;s16;s16;s18;s18;s18;s21;s21;s23;s23;s16;s26;s26;s28;s28;s30;s30;s32;s32;s32;s35;s35;s37;s37;s30;s40;s40;s42;s42;s44;s44;s46;s46;s46;s49;s49;s49;s52;s53;s53;s53;s44;s57;s57;s59;s59;s61;s61;s63;s63;s63;s66;s67;s67;s69;s69;s71;s71;s73;s66s73;s75;s61;s77;s77;s79;s79;s81;s81;s83;s83;s85;s85;s85;s83;s89;s89;s89;s92;s92;s92;s81;s96;s96;s98;s98;s100;s100;s102;s102;s102;s105;s105;s105;s108;s108;s108;s111;s111;s111;s114;s114;s114;s100;s118;s118;s120;s120;s122;s122;s124;s124;s124;s127;s122;s129;s129;s131;s131;s133;s133;s135;s135;s137;s137;s137;s135;s141;s141;s141;s144;s144;s144;s133;s148;s148;s150;s150;s152;s152;s154;s154;s154;s157;s158;s159;s159;s161;s157s161;s163;s152;s165;s165;s167;s167;s169;s169;s171;s171;s173;s173;s173;s171;s177;s177;s177;s180;s180;s180;s169;s184;s184;s186;s186;s188;s188;s190;s190;s190;s193;s193;s193;s196;s196;s196;s199;s199;s199;s202;s202;s202;s188;s206;s206;s208;s208;s210;s210;s212;s212;s212;s215;s216;s216;s218;s218;s220;s220;s222;s215s222;s224;s210;s226;s226;s228;s228;s230;s230;s232;s232;s232;s235;s236;s237;s237;s239;s235s239;s241;s230;s243;s243;s245;s245;s247;s247;s249;s249;s249;s252;s252;s252;s255;s247;s257;s1;s1;s1;s257;s262;s255;s264;s127;s266;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -6748.45773431 29655.62593204 -36404.08366635 -68208.63686126 31804.55319491 -13470.34098646 6721.88325215 2.00395343 504.000458929779 504.000458929779 1008.000917859557 -867.580744352001 -34.157689300400 -901.738433652401 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 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96.4636 96.4895 96.5351 96.5601 96.6010 96.6179 96.6345 96.6563 96.6721 96.7097 96.7417 96.7679 96.7911 96.8332 96.8777 96.8823 96.8896 96.9014 96.9150 96.9717 96.9830 97.0647 97.0726 97.1189 97.1418 97.1823 97.1902 97.2092 97.2607 97.2713 97.2891 97.3091 97.3380 97.4169 97.4437 97.4587 97.4960 97.5024 97.5278 97.5515 97.6209 97.6379 97.6564 97.7073 97.7181 97.7784 97.8342 97.8481 97.9168 97.9268 98.0017 98.0077 98.0581 98.0701 98.0879 98.1264 98.1457 98.1777 98.1853 98.2281 98.2352 98.2617 98.2939 98.3091 98.3632 98.3864 98.4121 98.4356 98.4460 98.5131 98.5460 98.5503 98.5940 98.6203 98.6356 98.7281 98.7462 98.7826 98.8167 98.8247 98.8607 98.8918 98.9688 98.9853 99.0016 99.0450 99.0586 99.1081 99.1526 99.1673 99.1852 99.2143 99.2483 99.2594 99.2929 99.3206 99.3349 99.3743 99.4024 99.4530 99.4684 99.4821 99.5586 99.5880 99.6071 99.6184 99.6459 99.6792 99.7243 99.7547 99.8130 99.8189 99.8343 99.8531 99.9161 99.9553 99.9965 100.0168 100.0366 100.0532 100.0844 100.1053 100.1254 100.1837 100.1854 100.2250 100.2425 100.2528 100.3094 100.3287 100.3566 100.4228 100.4358 100.4715 100.4920 100.5316 100.5802 100.6253 100.6656 100.7341 100.7465 100.7562 100.7721 100.7954 100.8213 100.8501 100.8883 100.9177 100.9425 100.9765 101.0197 101.0628 101.0642 101.0935 101.1476 101.1541 101.1874 101.2254 101.2418 101.2716 101.3037 101.3580 101.3777 101.4042 101.4123 101.4294 101.4466 101.5686 101.6120 101.6677 101.6772 101.6876 101.7330 101.7715 101.7851 101.8079 101.8339 101.8571 101.8863 101.9047 101.9333 101.9402 101.9597 102.0278 102.0387 102.0619 102.1586 102.1839 102.2093 102.2438 102.2689 102.3235 102.3484 102.4109 102.4314 102.4389 102.4603 102.5327 102.5506 102.5621 102.5859 102.6073 102.6270 102.6638 102.6873 102.7137 102.7393 102.7662 102.7882 102.8115 102.8456 102.9099 102.9177 102.9267 103.0070 103.0547 103.0853 103.1365 103.1508 103.1842 103.2219 103.2667 103.3018 103.3305 103.3547 103.4408 103.4797 103.4938 103.5597 103.5841 103.6282 103.6934 103.7036 103.7372 103.7741 103.7814 103.8694 103.8935 103.9229 103.9382 103.9986 104.0389 104.0457 104.0697 104.1004 104.1046 104.1344 104.1634 104.1968 104.2196 104.2730 104.3028 104.3257 104.3783 104.3925 104.4115 104.4376 104.4937 104.5165 104.5402 104.5907 104.5939 104.6278 104.6372 104.6873 104.7298 104.7653 104.7933 104.8390 104.8560 104.9364 104.9581 104.9642 104.9977 105.0569 105.0699 105.0868 105.0886 105.1217 105.1395 105.1748 105.1879 105.2140 105.2242 105.2549 105.2923 105.3080 105.3282 105.3516 105.4077 105.4424 105.4647 105.5010 105.5145 105.5587 105.5816 105.6005 105.6131 105.6385 105.6801 105.6957 105.7220 105.7407 105.8179 105.8229 105.8923 105.9299 105.9669 105.9946 106.0072 106.0278 106.0705 106.1017 106.1193 106.2004 106.2313 106.2568 106.3026 106.3516 106.3583 106.3849 106.4034 106.4509 106.4612 106.5018 106.5136 106.5592 106.5626 106.5932 106.6231 106.6452 106.6543 106.6932 106.7024 106.7306 106.7660 106.7982 106.8597 106.8874 106.9325 106.9527 106.9927 107.0333 107.0529 107.1052 107.1109 107.1465 107.1596 107.1878 107.2196 107.2629 107.3043 107.3198 107.3299 107.3750 107.3989 107.4352 107.4637 107.5038 107.5313 107.5388 107.6006 107.6207 107.6231 107.6663 107.7017 107.7259 107.7540 107.7921 107.8135 107.8626 107.8885 107.9270 107.9658 107.9948 108.0399 108.0878 108.1217 108.1315 108.1453 108.1832 108.2058 108.2307 108.2655 108.2832 108.3012 108.3479 108.3957 108.4262 108.4346 108.4592 108.5117 108.5393 108.5480 108.5817 108.6568 108.6693 108.6874 108.7100 108.7571 108.7662 108.8130 108.8461 108.8639 108.8888 108.9517 108.9681 108.9880 109.0030 109.0394 109.0678 109.0923 109.1139 109.1580 109.1687 109.1937 109.2536 109.2661 109.2759 109.2913 109.3282 109.3652 109.3839 109.4238 109.4464 109.4983 109.5176 109.5293 109.5403 109.5944 109.6234 109.6549 109.6934 109.7022 109.7263 109.7603 109.7999 109.8140 109.8458 109.8639 109.9228 109.9891 110.0033 110.0163 110.0414 110.0607 110.0701 110.1195 110.1668 110.1829 110.2346 110.2532 110.2914 110.3623 110.3795 110.4267 110.4301 110.4447 110.4671 110.4934 110.5211 110.5328 110.5495 110.6359 110.6426 110.6619 110.7248 110.7450 110.7489 110.8161 110.8265 110.8358 110.8853 110.9337 110.9472 110.9540 110.9725 111.0485 111.0689 111.0957 111.1379 111.1618 111.1973 111.2346 111.2448 111.2844 111.2939 111.3120 111.3327 111.3471 111.3650 111.4524 111.4873 111.5382 111.5569 111.6118 111.6383 111.6489 111.6684 111.7078 111.7273 111.7627 111.7699 111.7857 111.8211 111.8467 111.8870 111.9006 111.9262 111.9857 112.0481 112.0770 112.0906 112.1134 112.1297 112.1410 112.1656 112.2013 112.2258 112.2816 112.2941 112.3167 112.3811 112.4393 112.4493 112.4756 112.5054 112.5170 112.5305 112.5566 112.6303 112.6554 112.7064 112.7905 112.8150 112.8282 112.8585 112.8613 112.9135 112.9390 112.9432 112.9900 113.0120 113.0262 113.0612 113.0764 113.1410 113.1429 113.1498 113.1816 113.2239 113.2452 113.2949 113.3282 113.3488 113.3591 113.3979 113.4572 113.4608 113.5025 113.5168 113.5453 113.5485 113.6124 113.6403 113.6675 113.6817 113.7105 113.7397 113.7526 113.7897 113.8421 113.8593 113.8952 113.9150 113.9308 113.9829 114.0060 114.0491 114.0965 114.1253 114.1438 114.1579 114.1747 114.2124 114.2524 114.2825 114.3035 114.3741 114.3875 114.4003 114.4492 114.4650 114.4980 114.5541 114.5935 114.6055 114.6320 114.6722 114.7058 114.7491 114.7896 114.8201 114.8360 114.8491 114.8999 114.9194 114.9310 115.0139 115.0421 115.1198 115.1394 115.1544 115.1878 115.2566 115.3022 115.3181 115.3682 115.3785 115.4271 115.4682 115.4876 115.5683 115.6034 115.6158 115.6389 115.7001 115.7092 115.7728 115.7858 115.7982 115.8614 115.8985 115.9075 115.9754 115.9971 116.0240 116.0787 116.0941 116.1449 116.2039 116.2145 116.2333 116.2552 116.3512 116.3921 116.4372 116.4601 116.5231 116.5464 116.5769 116.6308 116.6614 116.6838 116.7045 116.7369 116.7710 116.7821 116.8330 116.8793 116.9095 116.9891 116.9997 117.0460 117.0778 117.1106 117.1318 117.1550 117.2099 117.2391 117.2701 117.3089 117.3457 117.3728 117.4118 117.4350 117.4655 117.5084 117.5463 117.6371 117.6513 117.6623 117.7691 117.7901 117.8460 117.8534 117.8775 117.9295 117.9861 118.0417 118.0562 118.0920 118.1397 118.1628 118.2089 118.2723 118.2875 118.3097 118.3743 118.4162 118.4374 118.5020 118.5574 118.6138 118.6226 118.6795 118.7546 118.7727 118.7855 118.8374 118.8845 118.9141 118.9306 118.9911 119.0036 119.0628 119.0869 119.1242 119.1784 119.2295 119.2880 119.3134 119.3707 119.3920 119.4558 119.5620 119.6101 119.6263 119.6754 119.7092 119.7264 119.7759 119.8215 119.8650 119.9055 119.9275 119.9626 120.0439 120.1419 120.1489 120.1777 120.2459 120.2742 120.3392 120.3524 120.3832 120.4431 120.4971 120.5275 120.5374 120.6168 120.6372 120.6787 120.7047 120.7390 120.8078 120.8431 120.9512 120.9835 121.0365 121.0451 121.0696 121.1441 121.1641 121.2010 121.2561 121.3040 121.3180 121.3702 121.4580 121.4923 121.5531 121.5745 121.6318 121.7035 121.7075 121.7235 121.7403 121.7726 121.8371 121.8494 121.8948 121.9222 121.9804 122.0521 122.0669 122.0976 122.1636 122.2838 122.3128 122.3538 122.4133 122.4475 122.4930 122.5167 122.5873 122.6027 122.6124 122.6898 122.6940 122.7372 122.7968 122.8192 122.8733 122.8853 122.9006 122.9209 123.0004 123.0080 123.0601 123.0986 123.1310 123.1511 123.2143 123.2442 123.2961 123.3174 123.3664 123.3981 123.4264 123.4572 123.5026 123.5153 123.5427 123.5964 123.6185 123.6628 123.7038 123.7634 123.7918 123.8536 123.9178 123.9502 123.9697 123.9837 123.9921 124.0531 124.0894 124.1291 124.1706 124.1899 124.2127 124.2454 124.3002 124.3079 124.3559 124.4275 124.4634 124.5375 124.5782 124.6140 124.6346 124.7151 124.7418 124.7535 124.7855 124.8506 124.8606 124.9308 124.9484 125.0033 125.0186 125.0750 125.0826 125.1434 125.1898 125.1979 125.2221 125.2513 125.2989 125.3093 125.3832 125.4167 125.4457 125.5124 125.5375 125.5515 125.6409 125.7247 125.7464 125.7613 125.7995 125.8380 125.8973 125.9059 125.9340 125.9832 126.0225 126.0552 126.0995 126.1087 126.1737 126.2618 126.2866 126.2912 126.3426 126.4059 126.4298 126.4837 126.5208 126.5483 126.5904 126.6208 126.6390 126.6686 126.7447 126.7830 126.8046 126.8578 126.9050 126.9577 126.9947 127.0298 127.0417 127.1224 127.1558 127.1771 127.2012 127.2282 127.2481 127.2564 127.3244 127.3502 127.4355 127.4722 127.5460 127.5872 127.5996 127.6381 127.6568 127.7011 127.7434 127.7869 127.8482 127.8836 127.9092 127.9309 127.9556 127.9788 128.0494 128.0922 128.1342 128.1528 128.1693 128.2303 128.2828 128.3343 128.3694 128.3994 128.4398 128.4508 128.4749 128.5490 128.5551 128.6143 128.6514 128.6877 128.7364 128.7448 128.7737 128.8344 128.8786 128.9178 128.9382 128.9981 129.0576 129.0816 129.1273 129.1670 129.2056 129.2403 129.2496 129.3004 129.3405 129.4127 129.4241 129.5073 129.5173 129.5632 129.6187 129.6754 129.7117 129.7470 129.7965 129.8297 129.8722 129.9469 130.0010 130.0328 130.0473 130.1435 130.1548 130.1720 130.1900 130.3136 130.3526 130.3891 130.4140 130.4645 130.5023 130.5764 130.5842 130.6115 130.6568 130.6809 130.7626 130.8376 130.8890 130.9023 130.9089 130.9480 130.9697 131.0093 131.0435 131.0921 131.1222 131.2010 131.2573 131.2762 131.3293 131.3567 131.4521 131.4955 131.5326 131.5866 131.6020 131.6396 131.6555 131.6711 131.7080 131.7750 131.8503 131.8822 131.9175 131.9306 131.9581 132.0549 132.0673 132.1092 132.1262 132.1618 132.2297 132.2577 132.2873 132.3016 132.3515 132.3660 132.4019 132.4425 132.4552 132.4643 132.5156 132.5919 132.6022 132.6986 132.8343 132.8415 132.8900 132.9267 132.9477 132.9935 133.0474 133.0560 133.1516 133.1870 133.2022 133.2128 133.2960 133.3434 133.4034 133.4138 133.4768 133.4978 133.5300 133.5630 133.6247 133.6378 133.6742 133.7337 133.8156 133.8401 133.8816 133.8932 133.9281 133.9772 134.0613 134.0940 134.1459 134.1858 134.2328 134.2809 134.2920 134.3451 134.3606 134.4175 134.4408 134.5117 134.5445 134.6011 134.6580 134.7068 134.7802 134.8106 134.8332 134.8429 134.8916 134.9026 134.9191 134.9802 135.0531 135.1345 135.1495 135.2187 135.2648 135.2856 135.3195 135.3630 135.3873 135.4127 135.5006 135.5315 135.5518 135.5775 135.6213 135.6586 135.6816 135.7708 135.8389 135.9174 135.9674 135.9904 135.9970 136.0936 136.1529 136.2018 136.2286 136.2359 136.2761 136.3385 136.4089 136.4654 136.4817 136.5636 136.6214 136.6461 136.7035 136.7772 136.8345 136.8450 136.8851 136.9143 136.9400 136.9518 136.9625 137.0078 137.0975 137.1060 137.1641 137.1715 137.2013 137.2642 137.2702 137.3167 137.3560 137.4021 137.4519 137.4768 137.5636 137.6203 137.6922 137.7115 137.7437 137.7735 137.7876 137.8884 137.8976 137.9283 137.9433 138.0046 138.0490 138.0932 138.1142 138.1300 138.1406 138.2551 138.3050 138.3327 138.3417 138.4078 138.4193 138.4419 138.5044 138.5202 138.5422 138.6330 138.6382 138.6675 138.7036 138.7162 138.7836 138.7904 138.8714 138.9297 138.9449 138.9562 139.0049 139.0383 139.0722 139.0928 139.1235 139.1819 139.2188 139.2845 139.2942 139.3512 139.4303 139.4615 139.5467 139.5631 139.6011 139.6355 139.6540 139.6949 139.7456 139.8118 139.9010 139.9290 140.0114 140.0415 140.1368 140.2049 140.2133 140.2177 140.2624 140.3118 140.3293 140.3392 140.3695 140.4002 140.4373 140.4521 140.5549 140.5799 140.6270 140.6634 140.7170 140.7926 140.8400 140.8510 140.9661 141.0159 141.0231 141.0302 141.0693 141.0899 141.2251 141.2934 141.3178 141.3420 141.3855 141.4292 141.4482 141.4867 141.5250 141.5568 141.5897 141.6594 141.6944 141.7413 141.8367 141.8670 141.9056 142.0424 142.0909 142.1585 142.2504 142.2834 142.3349 142.3817 142.4246 142.4347 142.5192 142.5535 142.5956 142.6642 142.7375 142.7612 142.7872 142.8588 142.9122 142.9623 143.0327 143.0936 143.1144 143.1569 143.2078 143.2801 143.3093 143.3979 143.4106 143.4690 143.5541 143.5977 143.6627 143.7174 143.7491 143.7959 143.8850 143.9122 143.9450 144.0125 144.0533 144.0774 144.1007 144.1987 144.2424 144.2784 144.2919 144.3459 144.4071 144.4436 144.4502 144.5334 144.5875 144.6229 144.6660 144.6979 144.7718 144.7929 144.8054 144.8265 144.8340 144.9632 144.9732 145.0122 145.0237 145.0505 145.1434 145.2145 145.2599 145.2745 145.2892 145.3021 145.3758 145.3985 145.4755 145.5167 145.5354 145.5736 145.6257 145.6649 145.6901 145.7581 145.7976 145.8469 145.8542 145.8922 145.9008 145.9597 145.9984 146.0208 146.0813 146.1105 146.1275 146.1863 146.2048 146.2407 146.3045 146.3446 146.4246 146.4554 146.4592 146.4828 146.5577 146.6103 146.6649 146.6802 146.7055 146.7300 146.7707 146.7971 146.8356 146.9037 146.9504 146.9890 147.0262 147.0660 147.0953 147.1274 147.1659 147.2503 147.2829 147.3099 147.3577 147.3876 147.3960 147.4301 147.4858 147.5385 147.5595 147.5847 147.6029 147.6332 147.6720 147.7211 147.7501 147.7979 147.8333 147.8657 147.8953 147.9078 147.9276 148.0240 148.0343 148.0361 148.1218 148.1616 148.1845 148.2144 148.2789 148.3068 148.3507 148.3959 148.4486 148.4662 148.5172 148.5562 148.5696 148.6048 148.6265 148.6611 148.6903 148.7466 148.7647 148.8056 148.8649 148.9046 148.9182 148.9564 148.9911 149.0088 149.0318 149.0921 149.1300 149.1876 149.2028 149.2834 149.3393 149.3861 149.4244 149.4808 149.5127 149.5422 149.6190 149.6702 149.7341 149.7516 149.7934 149.8176 149.8556 149.8770 149.8834 149.9239 150.0138 150.0586 150.0687 150.0704 150.1295 150.1671 150.2124 150.2353 150.2576 150.3051 150.3709 150.3931 150.4321 150.5043 150.5233 150.5720 150.5817 150.6085 150.6389 150.6466 150.6907 150.7433 150.7628 150.8358 150.8422 150.8883 150.9043 150.9689 151.0178 151.0543 151.1441 151.1949 151.2499 151.3163 151.3414 151.3988 151.4399 151.4528 151.5029 151.5420 151.5749 151.6424 151.6460 151.7277 151.7507 151.8299 151.8499 151.8543 151.8985 152.0256 152.0812 152.0997 152.1562 152.1736 152.2213 152.2859 152.3994 152.4493 152.4786 152.5316 152.5848 152.6086 152.7357 152.7793 152.7927 152.8224 152.8733 152.9232 153.0189 153.0469 153.0696 153.1798 153.2049 153.2457 153.2638 153.2979 153.3352 153.4151 153.4926 153.5757 153.5989 153.6221 153.6624 153.7134 153.7587 153.8030 153.8527 153.8935 153.9548 154.0017 154.0588 154.2071 154.2193 154.2514 154.2845 154.3231 154.3478 154.3780 154.4165 154.4407 154.4669 154.4984 154.5493 154.6092 154.6967 154.7222 154.7779 154.7970 154.8191 154.8321 154.8731 154.9292 154.9492 154.9912 155.0307 155.0733 155.1608 155.1847 155.2390 155.2970 155.3353 155.3583 155.4408 155.4620 155.5405 155.6051 155.6782 155.7209 155.7812 155.8301 156.0059 156.0295 156.0956 156.1139 156.2142 156.2319 156.3344 156.4218 156.5087 156.5222 156.6422 156.7322 156.7723 156.8066 156.8660 157.1189 157.2097 157.2566 157.2738 157.3995 157.5698 157.6061 157.6554 157.8227 157.8308 157.8844 157.9848 158.0318 158.1305 158.2100 158.2772 158.3129 158.3435 158.4334 158.5208 158.6268 158.7167 158.8135 158.9518 158.9691 158.9765 159.0681 159.2610 159.3196 159.3375 159.5261 159.5491 159.6569 159.6986 159.9149 159.9597 160.0314 160.2836 160.3851 160.5215 160.6052 160.6294 160.6899 160.7702 160.7911 160.9123 161.1835 161.1904 161.2980 161.3507 161.4421 161.5948 161.7246 161.8184 161.9898 162.0124 162.1578 162.4456 162.5636 162.7069 162.8056 162.8856 163.0152 163.1265 163.2377 163.2717 163.3555 163.4552 163.6318 163.8198 163.8531 163.9630 164.0173 164.0508 164.0832 164.1927 164.4069 164.4461 164.6309 164.6351 164.7631 164.9201 165.1183 165.1512 165.4558 165.6923 165.8950 165.9084 165.9895 166.0752 166.0993 166.2281 166.4153 166.4804 166.7622 166.8213 166.8737 166.9536 167.1338 167.3231 167.3718 167.3848 167.4377 167.4502 167.5452 167.7649 168.1802 168.4037 168.5774 168.8367 169.0042 169.1020 169.1944 169.2512 169.5908 169.6511 170.0012 170.0657 170.0844 170.1483 170.2146 170.6536 170.7454 170.8191 170.8926 170.9522 171.0565 171.1426 171.1619 171.3198 171.5000 171.5209 171.7026 171.7209 171.8487 171.9425 172.0095 172.0212 172.0358 172.1132 172.2987 172.3855 172.4676 172.4753 172.6119 172.6493 172.6542 172.7351 172.8841 173.1121 173.2276 173.2364 173.2587 173.3260 173.5295 173.5668 173.6481 173.8634 174.0018 174.0194 174.2971 174.4736 174.4962 174.8086 174.8446 174.9944 175.1542 175.2693 175.6114 175.7491 175.7495 176.0186 176.1092 176.2673 176.4145 176.4239 176.4590 176.6373 176.8488 176.8535 176.8761 176.9792 177.2123 177.3569 177.4403 177.6769 177.7214 177.8421 177.9124 177.9504 178.0798 178.1943 178.2095 178.3120 178.6267 178.7704 178.8492 178.8917 178.9593 179.1046 179.2320 179.3617 179.4566 179.5078 179.7661 179.9002 179.9940 180.4144 180.5273 180.6317 180.8798 180.8895 181.0197 181.1220 181.2860 181.4703 181.5593 181.6470 181.6692 181.8665 181.8731 182.0253 182.1572 182.1889 182.2011 182.3553 182.5706 182.6539 182.6630 182.9399 183.1960 183.2409 183.2480 183.3086 183.4831 183.5132 183.5874 183.6385 183.6843 183.7936 183.9660 184.0328 184.0471 184.1031 184.2283 184.2740 184.2797 184.3034 184.7369 184.8057 185.2387 185.3226 185.4070 185.4594 185.9372 186.0930 186.0961 186.1604 186.3534 186.6591 187.0046 187.0316 187.4045 187.8402 188.2042 188.5141 188.6545 189.0692 189.0865 189.1085 189.1700 189.5392 189.7183 189.8583 190.1130 190.1887 190.2102 190.3324 190.6804 190.9381 191.1292 191.1729 191.4147 191.4735 191.5886 192.0156 192.5442 192.7401 192.9301 193.0001 193.0675 193.1444 193.1648 193.7317 193.9783 194.0483 194.0941 194.0961 194.2755 194.4344 195.1280 195.6633 196.2681 196.5107 197.8168 198.7251 199.0142 200.1513 200.9957 203.5788 238.6139 247.4177 253.7883 528.9276 613.8881 616.1286 617.7160 618.3529 619.9049 622.0789 622.5993 622.6606 622.6667 623.3326 623.5955 623.7518 623.9243 624.0745 624.2602 624.5125 624.6356 625.1182 625.3497 625.3545 625.4471 625.6206 626.2428 626.3200 626.5913 627.1011 627.2456 627.2614 627.3986 627.4275 627.5657 628.1620 628.4469 628.8410 628.9284 629.4883 629.6566 629.9684 630.0203 630.9570 630.9823 631.3238 631.3762 631.6362 632.0617 632.1927 632.3512 632.5902 632.9862 633.1091 633.3170 633.5551 633.7932 634.3879 634.4965 634.5651 634.7250 634.8003 634.8432 634.9874 635.0776 635.2659 635.3984 635.5135 635.6041 635.9050 636.0333 636.1837 636.8020 636.9142 637.2099 637.3400 637.4524 637.6870 638.1186 638.1465 638.3936 639.5381 639.5936 639.6088 640.5677 641.4389 641.9037 643.4928 648.5190 650.2639 878.2351 881.0734 886.9822 888.6644 889.7474 890.3289 892.3535 892.4524 894.1646 894.2531 894.8328 895.2398 896.0440 896.0585 896.1245 896.5344 896.6347 897.2284 897.5947 897.6969 898.5243 899.4742 900.0924 1188.3646 1190.7837 1191.5569 1191.7840 1192.0086 1192.9200 1193.2762 1193.8085 1194.0548 1194.1038 1194.3923 1194.4739 1194.9856 1195.0513 1195.2836 1195.6602 1195.7156 1196.0739 1196.1320 1196.5383 1196.8676 1197.4348 1198.7853 3.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 N C H C H C H H H O H C O N H C H C H H C O N H H C O N H C H C H H C O N H H C O N H C H C H H C H H S C H H H C O N H C H C H H C C H C H C H C H C H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H C H H N H H H C O N H C H C H H C O C O N H C H C H C H H H C H H C H H H C O N H C H C H H C N C H N H C H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H C H H N H H H C O N H C H C H H C C H C H C H C H C H C O N H C H C H H C N C H N H C H C O N H C H C H H C H H C O C O H H H O H O H O H 0.667123 -0.050324 0.038972 -0.197111 0.011460 0.038856 0.023708 0.008451 0.026807 0.313044 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-0.006068 0.003802 -0.401416 0.090726 0.343534 -0.041689 -0.070427 0.039394 -0.000932 0.036053 0.019563 -0.201457 0.097226 -0.202907 -0.006301 0.382451 -0.001631 -0.060072 0.013020 -0.400357 0.086065 0.358311 -0.043023 -0.091662 0.036453 0.015392 0.032675 0.030672 -0.008624 0.018062 0.035862 -0.444383 0.103079 -0.314501 0.091945 0.046956 0.046894 0.054629 0.305449 -0.106189 0.441511 -0.087603 0.446800 -0.076348 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 N C H C H C H H H O H C O N H C H C H H C O N H H C O N H C H C H H C O N H H C O N H C H C H H C H H S C H H H C O N H C H C H H C C H C H C H C H C H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H C H H N H H H C O N H C H C H H C O C O N H C H C H C H H H C H H C H H H C O N H C H C H H C N C H N H C H C O N H C H C H C H H H C H H C H H H C O N H C H C H H C H H C H H C H H N H H H C O N H C H C H H C C H C H C H C H C H C O N H C H C H H C N C H N H C H C O N H C H C H H C H H C O C O H H H O H O H O H 6.9835 5.9741 0.9073 5.9156 0.9382 6.1163 0.9238 0.9804 0.9023 8.3300 0.7848 5.7973 8.3796 7.1433 0.8463 5.8560 0.9308 6.0400 0.9354 0.9583 5.8009 8.3859 7.2348 0.8147 0.7824 5.7748 8.4313 7.2033 0.8145 5.7530 0.9559 6.1205 0.9559 0.9131 5.8017 8.3717 7.2234 0.8174 0.7963 5.7179 8.4403 7.2020 0.8169 5.8739 0.9321 6.0620 0.9314 0.9540 6.0477 0.9265 0.9721 16.1402 6.1908 0.8984 0.9281 0.9233 5.7551 8.4390 7.1886 0.8157 5.8344 0.9288 6.0613 0.9851 0.9588 5.9805 6.0831 0.9397 6.0921 0.9072 6.0850 0.9130 6.0638 0.9420 6.0943 0.9540 5.7099 8.5144 7.1635 0.8038 5.8473 0.9662 5.9198 0.9717 6.1931 0.9413 0.9451 0.9506 5.9925 0.9666 0.9804 6.1811 0.9619 0.9381 0.9461 5.8861 8.3923 7.1622 0.8504 5.8492 0.9580 6.0597 0.9720 0.9570 6.0250 0.9607 0.9538 6.0549 0.9400 0.9595 6.0511 0.9038 0.8898 7.0214 0.7884 0.7613 0.7951 5.7802 8.3884 7.1707 0.8602 5.8341 0.9233 6.1193 0.9162 0.9350 5.6849 8.3495 5.7970 8.4073 7.2386 0.8189 5.8192 0.9479 5.9025 0.9703 6.1789 0.9402 0.9574 0.9430 6.0183 0.9670 0.9801 6.1922 0.9372 0.9401 0.9841 5.8563 8.3530 7.2809 0.7841 5.8339 0.9446 6.0140 0.9445 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