Orca 5.0.4 RELEASE 1 2 3 4 5 8s7p6d2f1g 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 6s4p3d2f1g 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 Pt N H H H N H H H O H H N C C C C C H H H H C C C C C C H H H H H N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O 1 2 3 3 3 2 3 3 3 4 3 3 2 5 5 5 5 5 3 3 3 3 5 5 5 5 5 5 3 3 3 3 3 2 5 3 3 5 3 2 5 3 3 5 4 2 5 3 2 5 4 2 5 3 3 5 3 2 5 3 3 5 4 2 5 3 2 5 4 2 5 3 3 5 3 2 5 3 3 5 4 2 5 3 2 5 4 2 5 3 3 5 3 2 5 3 3 5 4 2 5 3 2 5 4 2 5 3 3 5 3 2 5 3 3 5 4 2 5 3 2 5 4 2 5 3 3 5 3 2 5 3 3 5 4 2 5 3 2 5 4 2 5 3 3 5 3 2 5 3 3 5 4 2 5 3 2 5 4 1 Pt ECP Def2-ECP 0 Pt 1 1505.8438000000003 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Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 5589 RIJ-COSX (HFX calculated with COS-X)) on IntName shifts.orca HFTyp RHF Charge 2 Mult 1 NEL 730 Dim 3951 ENuc 24469.4256152087 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 off 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.188e-06 Time for diagonalization 6.354 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.807 sec Total time needed 9.233 sec B3LYP D3BJ def2-TZVPP def2/J RIJCOSX TightSCF CPCM(water) NMR maxcore 5461 %pal nprocs 15 1505.8438000000003 AuxInfo=1/0/N:35,41,53,143,59,149,71,125,77,131,89,107,95,113,65,38,56,47,83,146,74,155,101,128,92,137,119,110,68,50,62,44,86,158,80,152,104,140,98,134,122,116,67,34,64,40,52,49,58,46,85,142,82,148,70,157,76,154,103,124,100,130,88,139,94,136,121,106,118,112,69,51,63,45,87,159,81,153,105,141,99,135,123,117;26,25,27,24,28,15,17,14,18,23,16,13;2;6;10;1/E:(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);(2,3)(4,5)(6,7)(8,9);;;;/CRV:29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,71.1,72.1,73.1,74.1,75.1,76.1,77.1,78.1,79.1,80.1,81.1,82.1,83.1,84.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1;;;;/rA:159nPtN4HHHN4HHHO3HHNC3C3C3C3C3HHHHC3C3C3C3C3C3HHHHHNCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1NCHHCHNCHHC3O1NCHNC3O1/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s1;s13;s14;s15;s16;s13s17;s14;s15;s17;s18;s16;s23;s24;s25;s26;s23s27;s24;s25;s26;s27;s28;;s34;s35;s35;s34;s38;s38;s40;s41;s41;s40;s44;s44;s38s46;s47;s47;s34s49;s50;;s52;s53;s53;s52;s56;s56;s58;s59;s59;s58;s62;s41s62;s56s64;s65;s35s65;s52s67;s68;;s70;s71;s71;s70;s74;s74;s76;s77;s77;s76;s80;s59s80;s74s82;s83;s53s83;s70s85;s86;;s88;s89;s89;s88;s92;s92;s94;s95;s95;s94;s98;s77s98;s92s100;s101;s71s101;s88s103;s104;;s106;s107;s107;s106;s110;s110;s112;s113;s113;s112;s116;s95s116;s110s118;s119;s89s119;s106s121;s122;;s124;s125;s125;s124;s128;s128;s130;s131;s131;s130;s134;s113s134;s128s136;s137;s107s137;s124s139;s140;;s49s142;s143;s143;s142;s146;s146;s46s148;s149;s149;s148;s152;s131s152;s146s154;s155;s125s155;s142s157;s158;/rC:.0062,-.0234,4.2914;-.4782,1.9609,4.3164;-1.3622,2.1199,3.8395;.2291,2.5165,3.8414;-.5749,2.3443,5.2524;.0295,-.1336,6.3636;-.8605,.1214,6.7829;.7467,.4544,6.7804;.2275,-1.0901,6.6468;.4578,-2.0874,4.3429;1.2985,-2.3208,3.9273;-.222,-2.6441,3.9407;-.0036,.0164,2.2391;1.1224,.2808,1.5497;1.1567,.2833,.1713;-.0003,.0063,-.5657;-1.1598,-.2625,.1704;-1.1289,-.2495,1.5488;2.0038,.4975,2.1338;2.0878,.5232,-.3192;-2.0899,-.5057,-.3204;-2.0114,-.463,2.1325;.0021,-.0027,-2.0419;-1.133,.3919,-2.7612;-1.1281,.3862,-4.1493;.0062,-.0234,-4.8434;1.1384,-.4225,-4.1401;1.1393,-.4077,-2.752;-2.0158,.7298,-2.2359;-2.0092,.7059,-4.689;.0077,-.0316,-5.925;2.0211,-.7503,-4.6724;2.0203,-.7381,-2.2192;-4.1867,-3.2077,-1.2301;-3.5811,-4.4073,-1.7641;-3.4505,-4.2641,-2.833;-4.2596,-5.2459,-1.5899;-4.961,-3.1807,-.0055;-5.6809,-4.0016,.0042;-4.1898,-3.1783,1.2228;-3.5964,-4.3704,1.7887;-3.475,-4.2035,2.8553;-4.2784,-5.2087,1.628;-4.3526,-2.0155,1.9431;-3.893,-1.7885,3.0516;-5.1507,-1.1669,1.2092;-5.6156,-1.7695,-.0233;-6.7071,-1.7899,-.0451;-5.1019,-1.1757,-1.243;-4.3159,-2.0486,-1.9612;-3.8401,-1.8409,-3.0668;-.1169,-5.2381,-1.1912;1.1904,-5.5175,-1.7438;1.1454,-5.3214,-2.8114;1.4199,-6.5726,-1.577;-.6066,-5.8306,.0379;-.399,-6.9027,.0485;-.128,-5.2162,1.2606;1.1799,-5.4767,1.8204;1.1325,-5.26,2.8837;1.4162,-6.5337,1.6756;-1.1374,-4.6129,1.9769;-1.0257,-4.098,3.0789;-2.301,-4.7204,1.2487;-2.1231,-5.4831,.0286;-2.7774,-6.3573,.0311;-2.2891,-4.7377,-1.2038;-1.1198,-4.6445,-1.9245;-.9983,-4.1473,-3.0334;4.0291,-3.3574,-1.2061;5.0627,-2.5116,-1.761;4.8796,-2.4255,-2.8283;6.0309,-2.9903,-1.595;4.182,-4.0967,.0316;5.1426,-4.6161,.045;4.0158,-3.322,1.246;5.0556,-2.483,1.8012;4.8659,-2.3817,2.866;6.0186,-2.9772,1.6498;2.9078,-3.7073,1.9675;2.5789,-3.2758,3.0615;2.2514,-4.6856,1.255;2.9511,-5.0481,.0381;3.212,-6.1083,.0544;2.2655,-4.7201,-1.1966;2.9311,-3.7638,-1.9304;2.6183,-3.3667,-3.0423;5.1448,1.0551,-1.2277;5.1167,2.3888,-1.7872;4.9258,2.2959,-2.8526;6.0945,2.8508,-1.6316;5.848,.7171,-.0055;6.8546,1.1399,-.021;5.173,1.0763,1.2263;5.1586,2.4183,1.766;4.9906,2.3415,2.8365;6.1324,2.8777,1.5812;4.8023,-.0255,1.9635;4.3016,-.0079,3.0774;5.1253,-1.1518,1.2409;5.8201,-.8387,.0073;6.8108,-1.298,.0063;5.1123,-1.1738,-1.2126;4.7652,-.0586,-1.9423;4.2385,-.0584,-3.0442;2.3851,4.6796,-1.2366;1.3272,5.4993,-1.7851;1.281,5.3097,-2.8537;1.5779,6.5486,-1.6123;3.083,4.9996,-.0081;3.3667,6.0541,.0003;2.3823,4.659,1.2157;1.3205,5.4686,1.7735;1.272,5.2603,2.8385;1.5683,6.5217,1.619;3.0384,3.6922,1.9447;2.7191,3.2898,3.0528;4.1345,3.2813,1.22;4.2933,4.0227,-.0144;5.2637,4.5229,-.0311;4.1028,3.259,-1.2326;3.0156,3.6915,-1.9591;2.6843,3.2887,-3.0637;-2.1623,4.7601,-1.2427;-3.4582,4.4447,-1.8031;-3.3255,4.2851,-2.8695;-4.1231,5.2968,-1.6434;-1.9861,5.5057,-.0114;-2.6331,6.3857,-.0082;-2.169,4.7472,1.2101;-3.4701,4.4322,1.7572;-3.3507,4.2664,2.8241;-4.1308,5.2867,1.5916;-1.0046,4.6282,1.9359;-.8951,4.1139,3.0383;.0096,5.2187,1.2156;-.4667,5.8391,-.0055;-.2485,6.909,.0056;.0133,5.2438,-1.2369;-.9964,4.66,-1.9682;-.8832,4.1655,-3.0791;-5.0667,1.2615,-1.2556;-5.624,.0479,-1.8108;-5.4028,.0379,-2.8743;-6.7069,.0647,-1.6658;-5.5624,1.8791,-.0403;-6.6529,1.9305,-.0616;-5.1143,1.2712,1.1965;-5.69,.063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Epsilon 80.4000 Refrac 1.3300 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Pt N H O C 2.0640 1.8600 1.3200 1.8240 2.0400 Calculating surface done! ( 0.0s) GEPOL surface points 7399 GEPOL Volume 9037.1691 GEPOL Surface-area 3817.0369 Calculating surface distance matrix done! ( 1.0s) Performing Cholesky decomposition & store done! ( 6.5s) Overall time for CPCM initialization 7.6s -4999.72761037 24469.42561521 -29469.15322558 -55583.35526668 26114.20204109 -0.38928945 -9899.59442073 4899.86681035 2.02038031 364.999956346573 364.999956346573 729.999912693146 -506.409315783858 -30.212180495947 -536.621496279805 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 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46.3924 46.4242 46.4844 46.5279 46.5951 46.6695 46.7142 46.8380 46.8615 46.9519 46.9714 47.0791 47.1006 47.2137 47.2491 47.2960 47.3589 47.3792 47.3980 47.4468 47.5810 47.6258 47.6391 47.6746 47.6961 47.7684 47.7785 47.8010 47.8738 47.9618 48.0208 48.0329 48.0664 48.0918 48.1963 48.2256 48.2937 48.3330 48.3539 48.4377 48.4733 48.5116 48.5558 48.6283 48.6971 48.7303 48.7399 48.8148 48.8304 48.8687 49.0050 49.0190 49.1057 49.1453 49.2281 49.2680 49.2977 49.3507 49.4138 49.4951 49.5218 49.6052 49.6500 49.6839 49.7506 49.8221 49.8860 49.9259 49.9598 50.0021 50.0567 50.0930 50.1401 50.1512 50.2119 50.2829 50.3341 50.4050 50.5017 50.6200 50.6780 50.7337 50.8449 50.8861 50.9329 51.0115 51.0919 51.1441 51.2172 51.2188 51.2849 51.3452 51.4222 51.4741 51.5071 51.6286 51.6379 51.6770 51.7409 51.7572 51.7984 51.8355 51.8871 51.9167 51.9779 52.0110 52.0230 52.0573 52.0886 52.1694 52.1831 52.2139 52.2503 52.3229 52.3497 52.3793 52.4137 52.4583 52.4962 52.5472 52.6117 52.6244 52.6820 52.7193 52.7659 52.8136 52.8907 52.9111 52.9488 52.9712 53.1182 53.1280 53.2142 53.3659 53.4135 53.5294 53.5937 53.6748 53.7984 53.8332 53.8930 53.9191 54.0224 54.0589 54.1619 54.1962 54.2672 54.3745 54.3922 54.4881 54.5452 54.6156 54.6998 54.7415 54.7879 54.8471 54.8689 54.9381 55.0195 55.0751 55.1900 55.2389 55.2970 55.3346 55.4384 55.4824 55.5235 55.5453 55.6285 55.6390 55.7160 55.8112 55.8300 55.8640 55.8728 55.9318 56.1243 56.1696 56.1886 56.2631 56.3097 56.4411 56.4634 56.6187 56.6406 56.6598 56.7253 56.9424 56.9987 57.1164 57.1867 57.2548 57.2838 57.3000 57.3556 57.3864 57.4195 57.5092 57.5352 57.5845 57.6844 57.7277 57.7646 57.8059 57.8947 57.9663 58.0445 58.0653 58.1360 58.1917 58.2248 58.2397 58.3526 58.3806 58.4206 58.4764 58.5480 58.6161 58.6398 58.7377 58.7795 58.8577 58.9461 59.0134 59.1002 59.1840 59.2835 59.3428 59.4193 59.4462 59.5119 59.5297 59.6124 59.6530 59.7861 59.8741 60.0310 60.0493 60.1190 60.1873 60.2576 60.3047 60.3155 60.4262 60.4451 60.4990 60.5291 60.5701 60.6365 60.6956 60.7735 60.8305 60.8790 60.9434 60.9506 61.0238 61.0614 61.0776 61.1389 61.1923 61.2102 61.2674 61.3613 61.3775 61.4322 61.5451 61.6429 61.6862 61.7486 61.8100 61.8341 61.8479 61.9177 62.0030 62.1129 62.2141 62.2456 62.2930 62.3102 62.3226 62.3935 62.4153 62.4895 62.5017 62.6076 62.6166 62.6903 62.7585 62.7792 62.8506 62.9351 63.0297 63.0460 63.0939 63.1270 63.1551 63.1693 63.2469 63.2971 63.3692 63.4194 63.4727 63.5270 63.5441 63.6216 63.6710 63.7206 63.7490 63.8016 63.8617 63.9350 63.9666 63.9860 64.0942 64.1331 64.1840 64.2488 64.3276 64.4158 64.4385 64.5126 64.5213 64.5981 64.6419 64.7101 64.7528 64.7729 64.8073 64.9244 64.9926 65.0884 65.1193 65.2816 65.3050 65.4512 65.4779 65.5712 65.6262 65.6692 65.7126 65.8617 65.9055 66.0198 66.0382 66.1699 66.1873 66.2826 66.3584 66.4633 66.5007 66.5839 66.6688 66.6805 66.7381 66.7512 66.8552 66.8797 66.9092 66.9656 66.9710 67.0459 67.0817 67.1484 67.2114 67.2691 67.3068 67.4183 67.5328 67.7014 67.7775 67.8734 67.9891 68.1416 68.2222 68.2779 68.5072 68.6237 68.6598 68.7422 68.8066 68.8657 68.9463 68.9597 69.0825 69.2669 69.2876 69.3358 69.3809 69.5309 69.6102 69.7104 69.7855 69.8648 69.8967 69.9523 70.0127 70.0749 70.1048 70.1351 70.1751 70.2369 70.2901 70.3330 70.3651 70.3749 70.4262 70.4420 70.5444 70.5665 70.6094 70.6367 70.7858 70.8178 71.0002 71.0394 71.0707 71.1636 71.3804 71.3999 71.5311 71.6362 71.6530 71.7639 71.8673 71.9979 72.1013 72.1847 72.2612 72.3627 72.4206 72.5073 72.5494 72.5572 72.6735 72.7035 72.7595 72.7765 72.8094 72.8241 72.8376 73.0314 73.0869 73.2235 73.2382 73.2636 73.3504 73.3821 73.4641 73.5424 73.5841 73.6576 73.6712 73.7497 73.7682 73.8363 73.9579 73.9805 74.0628 74.1169 74.1341 74.1711 74.2705 74.2769 74.3343 74.3582 74.3902 74.4273 74.4810 74.4906 74.5133 74.5351 74.5672 74.6188 74.6942 74.7604 74.8460 74.8863 74.9009 74.9725 75.0074 75.0544 75.1068 75.1503 75.1940 75.2417 75.2854 75.3891 75.4137 75.4392 75.4815 75.5576 75.6025 75.6311 75.6806 75.7403 75.8224 75.8530 75.9450 76.0004 76.0747 76.1293 76.2204 76.2470 76.2816 76.3214 76.3681 76.4178 76.4628 76.4789 76.5366 76.5771 76.6596 76.6614 76.7180 76.8212 76.8605 76.9058 76.9775 76.9936 77.0625 77.1252 77.1680 77.1973 77.2386 77.2662 77.3557 77.4371 77.4881 77.5604 77.5972 77.7078 77.7993 77.8634 77.9008 77.9623 78.0068 78.0434 78.0982 78.1380 78.1792 78.1964 78.2360 78.3011 78.3386 78.4148 78.4613 78.5394 78.5790 78.6534 78.6799 78.7512 78.8212 78.8543 78.9444 79.0335 79.1510 79.1547 79.2089 79.2223 79.2754 79.3625 79.4146 79.5157 79.5791 79.6299 79.6410 79.6623 79.7322 79.7452 79.8048 79.8240 79.8599 79.8809 79.9426 79.9705 80.0591 80.1006 80.1176 80.1430 80.1797 80.1997 80.2675 80.2963 80.3175 80.3334 80.3809 80.4285 80.4896 80.5703 80.5962 80.6106 80.6306 80.6375 80.6950 80.7540 80.7946 80.8426 80.8945 80.9444 80.9502 80.9983 81.0691 81.0845 81.1448 81.1854 81.1878 81.2731 81.3456 81.3865 81.4241 81.4776 81.6057 81.6422 81.7230 81.7941 81.8787 81.9020 81.9868 82.0244 82.1208 82.1891 82.2122 82.2746 82.3549 82.5437 82.6131 82.6440 82.7039 82.7795 82.8386 82.8780 82.9592 83.0169 83.0933 83.1368 83.1649 83.2304 83.2867 83.3327 83.3517 83.4044 83.4690 83.4926 83.5619 83.5836 83.7324 83.7562 83.7790 83.8573 83.9852 84.0278 84.1943 84.2362 84.2533 84.2871 84.3462 84.3814 84.3962 84.4427 84.4472 84.4797 84.5276 84.5648 84.5688 84.5903 84.6432 84.6547 84.7171 84.7190 84.7449 84.8032 84.8371 84.8489 84.8764 84.9051 84.9232 84.9995 85.0270 85.0410 85.0428 85.0950 85.1400 85.1498 85.1591 85.2067 85.2399 85.3068 85.3240 85.3608 85.4037 85.4230 85.4262 85.4429 85.4667 85.4998 85.5509 85.5612 85.6044 85.6569 85.6851 85.7217 85.7631 85.7904 85.8261 85.8793 85.9087 85.9396 85.9558 86.0090 86.0761 86.0804 86.1162 86.1559 86.1612 86.2294 86.2476 86.2713 86.2985 86.3098 86.3402 86.3601 86.4022 86.4485 86.4510 86.5145 86.5284 86.5483 86.5573 86.5842 86.6143 86.6489 86.6755 86.6998 86.7416 86.7874 86.8084 86.8302 86.8548 86.8808 86.8987 86.9255 86.9496 86.9848 87.0015 87.0648 87.0884 87.1236 87.1732 87.1755 87.2037 87.2156 87.2665 87.2946 87.3085 87.3338 87.3528 87.3848 87.3865 87.4306 87.4721 87.4854 87.5139 87.5426 87.5866 87.6966 87.7329 87.7405 87.7925 87.8321 87.8835 87.9020 87.9495 88.0093 88.0326 88.0897 88.1228 88.1580 88.1995 88.2090 88.2815 88.2987 88.3203 88.3296 88.3565 88.4375 88.4522 88.4957 88.5102 88.5663 88.5973 88.6255 88.6698 88.7045 88.7195 88.7579 88.7902 88.8456 88.8815 88.8943 88.9564 88.9898 89.0340 89.0923 89.1214 89.1498 89.2129 89.2503 89.2771 89.3387 89.3707 89.3882 89.4640 89.5461 89.6142 89.6405 89.6716 89.7226 89.7295 89.7671 89.8288 89.8459 89.9042 89.9105 89.9733 90.0294 90.0434 90.0891 90.1154 90.1689 90.1975 90.2335 90.2706 90.3119 90.3474 90.3862 90.4156 90.4538 90.4797 90.5109 90.5622 90.5793 90.6193 90.6765 90.7317 90.7914 90.8161 90.8838 90.9727 90.9786 91.0445 91.0707 91.1215 91.1658 91.1829 91.2328 91.2489 91.2786 91.3284 91.3976 91.4469 91.5279 91.5371 91.6550 91.7046 91.7579 91.8184 91.8684 91.9032 91.9144 91.9464 91.9909 92.0531 92.0832 92.1157 92.1713 92.2085 92.2230 92.2666 92.2830 92.3271 92.3747 92.4279 92.4528 92.5211 92.5306 92.5495 92.5821 92.5886 92.6172 92.6369 92.6722 92.7827 92.8449 92.9590 93.0157 93.0572 93.0768 93.1468 93.2237 93.2490 93.2831 93.3751 93.4033 93.4125 93.4758 93.5039 93.5575 93.6114 93.6865 93.7250 93.7820 93.8211 93.9032 93.9949 94.0405 94.0699 94.1609 94.2490 94.2594 94.3261 94.3717 94.4475 94.4773 94.5218 94.5965 94.6544 94.7437 94.7974 94.8815 95.0025 95.0354 95.0429 95.0774 95.1755 95.2019 95.3093 95.3468 95.3994 95.4686 95.4822 95.5374 95.5651 95.5765 95.5919 95.6231 95.6452 95.6737 95.6866 95.7489 95.7599 95.8057 95.8265 95.8435 95.8742 95.9195 95.9461 95.9736 96.0003 96.0159 96.0473 96.0553 96.0934 96.1359 96.1386 96.2077 96.2313 96.2664 96.2845 96.3448 96.4279 96.4458 96.4684 96.5001 96.5468 96.6050 96.6644 96.6965 96.7135 96.7552 96.7826 96.7975 96.8666 96.9333 96.9859 97.0344 97.0917 97.2005 97.2298 97.2720 97.3587 97.3689 97.4126 97.4364 97.5156 97.5584 97.6007 97.6660 97.7150 97.7565 97.8445 97.9018 97.9645 98.0190 98.0355 98.0547 98.0807 98.1143 98.1567 98.1898 98.2061 98.2204 98.2554 98.2774 98.2883 98.3110 98.3316 98.3784 98.4047 98.4443 98.4944 98.5857 98.6363 98.7062 98.7728 98.7814 98.8654 98.9069 98.9451 98.9865 99.0238 99.0652 99.1137 99.1200 99.1536 99.2277 99.2731 99.2780 99.3620 99.3964 99.4191 99.4733 99.4959 99.6674 99.6932 99.7147 99.7513 99.7853 99.8256 99.8866 100.0000 100.0901 100.1998 100.2649 100.3067 100.3850 100.4875 100.6151 100.6374 100.6829 100.7086 100.7488 100.7687 100.7973 100.8465 100.8984 101.0296 101.1207 101.1497 101.1800 101.1929 101.2243 101.2775 101.3168 101.3485 101.3610 101.3814 101.4009 101.4279 101.4858 101.5000 101.5128 101.5833 101.5955 101.6210 101.7243 101.7754 101.8151 101.8768 101.9310 101.9801 102.0257 102.0570 102.1217 102.2052 102.2536 102.2912 102.3072 102.3384 102.3862 102.4400 102.4693 102.4825 102.5410 102.5853 102.6199 102.6731 102.7314 102.7806 102.8333 102.8807 102.9361 102.9421 103.0016 103.0416 103.0719 103.0791 103.1251 103.1456 103.1648 103.2056 103.2710 103.2993 103.3095 103.3779 103.4066 103.4139 103.4225 103.4678 103.5317 103.6265 103.7051 103.7389 103.8351 103.8668 103.8902 103.9384 103.9562 104.0031 104.0264 104.0545 104.0625 104.1512 104.1746 104.1913 104.2336 104.2520 104.2877 104.3409 104.3521 104.3944 104.4413 104.4635 104.5201 104.5661 104.6032 104.6433 104.6901 104.7402 104.8692 104.9519 105.0354 105.0807 105.1396 105.1850 105.2564 105.2811 105.2992 105.3345 105.4158 105.4450 105.5459 105.5859 105.6163 105.6904 105.7533 105.8308 105.8906 105.9857 106.1092 106.1346 106.2823 106.3003 106.3495 106.4058 106.4653 106.5665 106.5770 106.5910 106.6564 106.7336 106.7936 106.7956 106.8314 106.8389 106.8505 106.8731 107.0233 107.1048 107.1407 107.1792 107.2151 107.3001 107.3316 107.3730 107.4425 107.5319 107.5846 107.6433 107.7328 107.8651 107.9583 108.0632 108.1553 108.2239 108.2426 108.2777 108.3095 108.3563 108.4536 108.4685 108.5447 108.6570 108.7550 108.8227 108.8296 108.8956 108.9490 109.0413 109.0803 109.1854 109.2093 109.2256 109.2415 109.3548 109.4085 109.4220 109.4931 109.5254 109.6201 109.6545 109.6881 109.7407 109.7834 109.8351 109.8721 109.9477 110.0079 110.0235 110.0790 110.1024 110.1091 110.1286 110.1512 110.1883 110.2480 110.2972 110.3266 110.3614 110.4302 110.4715 110.5298 110.5766 110.6440 110.6742 110.7182 110.7488 110.8388 110.9235 110.9471 110.9865 111.0460 111.1322 111.2243 111.2772 111.3481 111.3782 111.4628 111.5570 111.5865 111.6565 111.7695 111.7939 111.8709 111.8788 111.9182 111.9621 112.0100 112.0373 112.0430 112.1495 112.1632 112.1805 112.2083 112.2955 112.3521 112.4137 112.4631 112.4658 112.5460 112.6233 112.7431 112.7699 112.8104 112.8348 112.9813 113.0682 113.2840 113.3856 113.4699 113.5247 113.5578 113.5947 113.6962 113.7366 113.8121 113.8865 113.9294 113.9690 114.0199 114.0841 114.1486 114.2485 114.3149 114.4000 114.4513 114.5138 114.5391 114.6048 114.6425 114.6904 114.7095 114.7863 114.8935 114.9243 115.0073 115.0687 115.0731 115.1427 115.2017 115.2166 115.2585 115.2973 115.3575 115.3695 115.4199 115.4377 115.5493 115.5699 115.5932 115.6091 115.7556 115.8094 115.8629 115.8734 115.8847 115.9621 116.0415 116.0946 116.1426 116.1772 116.2287 116.2750 116.3713 116.4051 116.4980 116.6016 116.6151 116.6535 116.6891 116.7645 116.8818 116.9327 116.9787 117.0376 117.0651 117.0881 117.1141 117.1792 117.2453 117.2687 117.3953 117.4505 117.4582 117.4767 117.4944 117.5528 117.6058 117.6411 117.6620 117.6783 117.7092 117.7537 117.7962 117.8152 117.8575 117.9077 117.9269 118.0089 118.0450 118.0659 118.0946 118.1314 118.1523 118.2030 118.2307 118.2550 118.2709 118.2875 118.3773 118.4243 118.4919 118.5243 118.6147 118.6959 118.8526 118.9350 118.9610 118.9824 119.0257 119.1018 119.1736 119.2273 119.2939 119.3187 119.3482 119.3873 119.4360 119.5056 119.5579 119.5909 119.6064 119.6342 119.6942 119.7085 119.7562 119.7848 119.8445 119.9383 119.9891 120.0313 120.1109 120.1965 120.2591 120.3206 120.3348 120.4116 120.4451 120.5088 120.6008 120.6072 120.6383 120.7080 120.7172 120.7465 120.8003 120.9422 120.9956 121.1373 121.2357 121.3295 121.3372 121.5029 121.5167 121.5565 121.8292 121.9126 121.9528 122.0132 122.0801 122.1016 122.2061 122.2329 122.3311 122.3855 122.4739 122.5349 122.6198 122.6397 122.6862 122.7983 122.8998 122.9787 123.0052 123.0913 123.1009 123.1367 123.1680 123.2255 123.2976 123.4467 123.5293 123.5653 123.6087 123.6317 123.7052 123.7361 123.7527 123.7694 123.8037 123.8488 123.8517 123.9046 124.0859 124.1153 124.1837 124.2141 124.2802 124.3600 124.4250 124.5384 124.6670 124.6827 124.7101 124.7404 124.8183 124.8651 124.9182 124.9802 125.0132 125.0792 125.1101 125.1608 125.3625 125.4568 125.7897 125.8535 126.2086 126.2520 126.3230 126.4195 126.4474 126.4767 126.6039 126.6940 126.7317 126.7618 126.7986 126.8987 126.9938 127.0159 127.1309 127.1862 127.2016 127.2554 127.2892 127.3288 127.3729 127.3916 127.4506 127.4747 127.5250 127.5665 127.6380 127.6777 127.8375 127.9023 128.0422 128.1273 128.2093 128.2674 128.3341 128.4121 128.4509 128.5057 128.5528 128.5728 128.6113 128.6853 128.7143 128.7301 128.7944 128.8445 128.8804 128.9637 129.1758 129.2583 129.3165 129.3497 129.5214 129.5719 129.7829 129.8360 129.9496 129.9933 130.1601 130.1952 130.2196 130.3575 130.7207 130.7781 130.8067 130.8204 130.9594 131.0965 131.1939 131.2033 131.2256 131.2681 131.3019 131.3156 131.3545 131.3827 131.4529 131.5581 131.6059 131.6574 131.7475 131.8058 131.9141 131.9676 132.0073 132.0293 132.0694 132.1050 132.1930 132.2170 132.2873 132.3029 132.4279 132.4650 132.5376 132.5670 132.7236 132.7996 132.9781 133.0072 133.0539 133.1556 133.1816 133.2906 133.3703 133.3783 133.4205 133.4271 133.4366 133.5260 133.5842 133.6407 133.6536 133.6964 133.8196 133.8580 133.8908 134.0169 134.0535 134.1037 134.1633 134.2058 134.2355 134.2585 134.3058 134.3628 134.3815 134.4278 134.5177 134.8836 135.0114 135.0576 135.1625 135.2115 135.3377 135.3488 135.4467 135.4796 135.6594 135.7465 135.8100 135.8594 135.8667 135.9114 135.9393 135.9780 136.0009 136.0093 136.1893 136.2056 136.2333 136.2391 136.2537 136.2558 136.2724 136.2923 136.3045 136.3190 136.3679 136.3908 136.4582 136.4660 136.5565 136.8408 137.3388 137.4593 137.5280 137.5506 137.5979 137.7330 137.7566 137.7935 137.8605 137.8859 137.9056 138.0123 138.0631 138.0745 138.0845 138.2198 138.2662 138.4194 138.4321 138.4914 138.5265 138.5531 138.6885 138.8169 138.9057 138.9131 138.9642 139.0520 139.0740 139.5069 139.5231 139.6114 139.7089 139.9399 139.9887 139.9939 140.0291 140.0497 140.1077 140.1547 140.1956 140.2561 140.3360 140.3706 140.3874 140.3988 140.5012 140.5493 140.5758 140.6116 140.6700 140.6929 140.7737 140.7818 140.8380 140.8618 140.9075 141.0192 141.0765 141.0958 141.1223 141.1351 141.1665 141.2139 141.2231 141.2552 141.2753 141.2848 141.3014 141.3233 141.3400 141.3479 141.3976 141.4261 141.4406 141.4950 141.5993 141.6596 141.7282 141.7672 141.8021 141.8148 141.8799 141.9072 141.9346 142.0255 142.0581 142.0759 142.1316 142.2332 142.3327 142.3811 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H H N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O N C H H C H N C H H C O N C H N C O 17.6803 7.1562 0.8010 0.8007 0.8081 7.1783 0.7882 0.7878 0.7976 8.3640 0.7173 0.7160 7.1382 6.0098 6.1691 5.8972 6.1622 6.0156 0.8135 0.8137 0.8177 0.8031 5.9263 6.1938 6.2158 6.1421 6.1860 6.1741 0.7938 0.8456 0.8363 0.8476 0.8430 7.1002 6.0681 0.8906 0.8449 5.9495 0.8628 7.0982 6.0641 0.8880 0.8432 5.7279 8.4649 7.0956 5.9419 0.8579 7.1032 5.7125 8.4608 7.1048 6.0683 0.8910 0.8456 5.9452 0.8633 7.0956 6.0790 0.8842 0.8428 5.6608 8.5019 7.1005 5.9406 0.8621 7.1071 5.7008 8.4688 7.1037 6.0668 0.8884 0.8414 5.9451 0.8625 7.0987 6.0670 0.8880 0.8418 5.6585 8.5001 7.0937 5.9519 0.8623 7.0986 5.7044 8.4607 7.0941 6.0735 0.8900 0.8438 5.9499 0.8574 7.0965 6.0681 0.8878 0.8428 5.7239 8.4654 7.0949 5.9547 0.8625 7.1011 5.7146 8.4582 7.1005 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