Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.4055,1.2638,-1.8669;2.4298,-2.4308,-.1702;.6227,-.2692,.2625;-.7137,-2.0637,.0513;-1.3811,2.3572,-1.1314;-.9078,-.3148,-1.3841;3.2008,-3.6605,.0119;3.7516,-3.5742,1.4551;2.8807,-2.5225,2.071;2.1749,-1.9192,1.042;4.2859,-3.6829,-1.0412;2.2337,-4.8208,-.1458;2.7209,-2.0909,3.3739;1.2899,-.8875,1.2953;1.8375,-1.0451,3.6336;1.1239,-.4501,2.6005;-1.1185,2.8193,.2225;-2.64,2.7538,-1.7536;-1.8938,2.0872,1.3117;-2.4727,3.9439,-2.6864;-1.6111,2.6628,2.6935;-3.7801,4.3692,-3.3399;-.3642,-.971,-.3282;-2.3365,1.9191,3.8036;-3.6016,5.5404,-4.2934;-2.0179,-.9646,-2.0666;4.8025,-3.2701,1.468;3.6881,-4.537,1.9645;4.9457,-2.8187,-.9524;3.8658,-3.6957,-2.0483;4.8949,-4.58,-.9248;1.7681,-4.8145,-1.1325;1.4422,-4.7858,.6058;2.7604,-5.7689,-.0302;3.2728,-2.5549,4.1817;1.6963,-.6938,4.647;.4343,.3603,2.8044;-1.3546,3.8881,.2674;-.0463,2.7347,.4102;-3.358,2.9963,-.9652;-3.0688,1.9094,-2.2976;-2.9676,2.1459,1.1064;-1.6364,1.0248,1.3005;-2.0497,4.7844,-2.1264;-1.7423,3.6873,-3.4608;-1.897,3.7191,2.7134;-.5333,2.6379,2.884;-4.2099,3.5207,-3.8813;-4.5073,4.635,-2.5664;-3.4193,1.9561,3.6673;-2.1152,2.3477,4.7823;-2.0465,.8667,3.8334;-3.2015,6.4157,-3.7777;-4.5481,5.8334,-4.7502;-2.911,5.2922,-5.1019;-2.2156,-.4292,-2.9894;-2.9244,-.9573,-1.4617;-1.7751,-1.9945,-2.3213; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2666.9586785341 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.999e-06 Time for diagonalization 0.557 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.837 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.4055,1.2638,-1.8669;2.4298,-2.4308,-.1702;.6227,-.2692,.2625;-.7137,-2.0637,.0513;-1.3811,2.3572,-1.1314;-.9078,-.3148,-1.3841;3.2008,-3.6605,.0119;3.7516,-3.5742,1.4551;2.8807,-2.5225,2.071;2.1749,-1.9192,1.042;4.2859,-3.6829,-1.0412;2.2337,-4.8208,-.1458;2.7209,-2.0909,3.3739;1.2899,-.8875,1.2953;1.8375,-1.0451,3.6336;1.1239,-.4501,2.6005;-1.1185,2.8193,.2225;-2.64,2.7538,-1.7536;-1.8938,2.0872,1.3117;-2.4727,3.9439,-2.6864;-1.6111,2.6628,2.6935;-3.7801,4.3692,-3.3399;-.3642,-.971,-.3282;-2.3365,1.9191,3.8036;-3.6016,5.5404,-4.2934;-2.0179,-.9646,-2.0666;4.8025,-3.2701,1.468;3.6881,-4.537,1.9645;4.9457,-2.8187,-.9524;3.8658,-3.6957,-2.0483;4.8949,-4.58,-.9248;1.7681,-4.8145,-1.1325;1.4422,-4.7858,.6058;2.7604,-5.7689,-.0302;3.2728,-2.5549,4.1817;1.6963,-.6938,4.647;.4343,.3603,2.8044;-1.3546,3.8881,.2674;-.0463,2.7347,.4102;-3.358,2.9963,-.9652;-3.0688,1.9094,-2.2976;-2.9676,2.1459,1.1064;-1.6364,1.0248,1.3005;-2.0497,4.7844,-2.1264;-1.7423,3.6873,-3.4608;-1.897,3.7191,2.7134;-.5333,2.6379,2.884;-4.2099,3.5207,-3.8813;-4.5073,4.635,-2.5664;-3.4193,1.9561,3.6673;-2.1152,2.3477,4.7823;-2.0465,.8667,3.8334;-3.2015,6.4157,-3.7777;-4.5481,5.8334,-4.7502;-2.911,5.2922,-5.1019;-2.2156,-.4292,-2.9894;-2.9244,-.9573,-1.4617;-1.7751,-1.9945,-2.3213; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.4055,1.2638,-1.8669;2.4298,-2.4308,-.1702;.6227,-.2692,.2625;-.7137,-2.0637,.0513;-1.3811,2.3572,-1.1314;-.9078,-.3148,-1.3841;3.2008,-3.6605,.0119;3.7516,-3.5742,1.4551;2.8807,-2.5225,2.071;2.1749,-1.9192,1.042;4.2859,-3.6829,-1.0412;2.2337,-4.8208,-.1458;2.7209,-2.0909,3.3739;1.2899,-.8875,1.2953;1.8375,-1.0451,3.6336;1.1239,-.4501,2.6005;-1.1185,2.8193,.2225;-2.64,2.7538,-1.7536;-1.8938,2.0872,1.3117;-2.4727,3.9439,-2.6864;-1.6111,2.6628,2.6935;-3.7801,4.3692,-3.3399;-.3642,-.971,-.3282;-2.3365,1.9191,3.8036;-3.6016,5.5404,-4.2934;-2.0179,-.9646,-2.0666;4.8025,-3.2701,1.468;3.6881,-4.537,1.9645;4.9457,-2.8187,-.9524;3.8658,-3.6957,-2.0483;4.8949,-4.58,-.9248;1.7681,-4.8145,-1.1325;1.4422,-4.7858,.6058;2.7604,-5.7689,-.0302;3.2728,-2.5549,4.1817;1.6963,-.6938,4.647;.4343,.3603,2.8044;-1.3546,3.8881,.2674;-.0463,2.7347,.4102;-3.358,2.9963,-.9652;-3.0688,1.9094,-2.2976;-2.9676,2.1459,1.1064;-1.6364,1.0248,1.3005;-2.0497,4.7844,-2.1264;-1.7423,3.6873,-3.4608;-1.897,3.7191,2.7134;-.5333,2.6379,2.884;-4.2099,3.5207,-3.8813;-4.5073,4.635,-2.5664;-3.4193,1.9561,3.6673;-2.1152,2.3477,4.7823;-2.0465,.8667,3.8334;-3.2015,6.4157,-3.7777;-4.5481,5.8334,-4.7502;-2.911,5.2922,-5.1019;-2.2156,-.4292,-2.9894;-2.9244,-.9573,-1.4617;-1.7751,-1.9945,-2.3213; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3359 GEPOL Volume 2793.9492 GEPOL Surface-area 1604.5132 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s -1514.92649625 2666.95867853 -4181.88517479 -7373.18533966 3191.30016487 -0.02794851 -3024.03418787 1509.10769162 2.00385579 103.000120467077 103.000120467077 206.000240934154 -129.016191862230 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 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466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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13.1137 13.1382 13.2301 13.3789 13.4326 13.4623 13.6270 13.6933 13.7477 13.8710 13.8905 13.9760 14.0675 14.1119 14.2372 14.2998 14.3294 14.4622 14.5193 14.5807 14.6454 14.7005 14.7587 14.9504 14.9780 15.0357 15.0944 15.1283 15.1573 15.2302 15.2757 15.3315 15.4163 15.4743 15.5111 15.6136 15.6275 15.7352 15.8180 15.8839 16.0053 16.1411 16.2570 16.3893 16.6134 16.6563 16.8035 16.8517 16.9831 17.0330 17.1232 17.1800 17.3544 17.4690 17.5699 17.6458 17.7666 17.8187 17.9401 18.1296 18.1660 18.3482 18.4335 18.6381 18.7177 18.7438 19.0089 19.0542 19.2352 19.3663 19.5762 19.5996 19.7492 19.9251 20.1795 20.2668 20.3446 20.6493 20.6899 20.8275 21.1190 21.2729 21.3530 21.4932 21.7635 21.8371 21.9028 21.9928 22.2537 22.3339 22.5059 22.5981 22.6922 22.8126 22.9447 23.2151 23.3907 23.3937 23.5170 23.6955 23.7909 23.9020 24.1300 24.2044 24.3027 24.3932 24.4733 24.6170 24.8157 24.8652 24.8986 24.9922 25.0680 25.3367 25.4086 25.5509 25.6779 25.8192 25.9413 26.0096 26.2266 26.3486 26.4423 26.8043 26.9325 26.9979 27.0437 27.1279 27.4593 27.6139 27.6465 27.6809 27.9421 27.9983 28.1779 28.3481 28.4499 28.5727 28.6733 28.7493 28.8737 29.0128 29.0447 29.2079 29.3610 29.4262 29.5397 29.7084 29.8220 29.8751 29.9345 30.0936 30.1888 30.4272 30.4899 30.5070 30.6213 30.7633 30.7843 30.9645 31.1420 31.2171 31.4617 31.5345 31.6381 31.7567 31.8185 31.9442 31.9966 32.0942 32.1335 32.3322 32.6105 32.6640 32.7474 32.9227 33.0303 33.1106 33.3973 33.4508 33.6167 33.8073 33.8489 34.0560 34.1045 34.2422 34.3494 34.4648 34.6172 34.7764 34.8191 34.8912 35.0905 35.1801 35.2435 35.3159 35.3420 35.5558 35.7111 35.7246 35.9098 35.9944 36.1355 36.2011 36.3208 36.4927 36.5172 36.6984 36.8475 36.9613 37.1452 37.3962 37.4302 37.7185 37.7586 37.8478 37.9675 38.1034 38.2092 38.3201 38.3913 38.5229 38.7119 38.7512 38.9054 39.1974 39.2038 39.4007 39.4521 39.6978 39.7971 39.8676 40.0185 40.1449 40.4032 40.4386 40.5498 40.7049 40.8003 40.9944 41.1514 41.2895 41.3531 41.4897 41.5850 41.6495 41.7097 41.8345 41.9431 42.1491 42.1806 42.3587 42.4135 42.4556 42.5908 42.7305 42.7416 42.8244 42.8914 43.0176 43.1146 43.1416 43.2754 43.3928 43.4861 43.5592 43.8169 43.8305 43.9624 44.1371 44.2172 44.3946 44.4229 44.4780 44.6618 44.6848 44.8289 44.9876 45.0391 45.2243 45.2458 45.3836 45.5707 45.6728 45.8017 45.8579 45.9488 46.0780 46.3386 46.3729 46.4575 46.5109 46.6148 46.7467 46.8901 46.9493 47.1322 47.2077 47.2635 47.3825 47.4099 47.4842 47.7130 47.8314 47.9491 48.1907 48.3122 48.5103 48.7285 48.7625 49.0382 49.1768 49.2561 49.8378 49.8850 50.1619 50.5723 50.6960 50.8024 50.9466 51.0809 51.2567 51.3817 51.5574 52.1539 52.2737 52.4876 52.6280 52.7943 52.9994 53.1346 53.3201 53.7176 54.0926 54.2569 54.4925 54.7505 54.9531 55.0918 55.5935 55.7227 55.9206 56.1541 56.5520 56.7451 56.8677 57.1378 57.3375 57.4426 57.7606 57.9159 58.0456 58.1453 58.1689 58.6929 58.7643 58.9546 59.0640 59.1323 59.4683 59.8128 59.9593 60.0220 60.1786 60.4932 60.7543 61.0899 61.2017 61.4918 61.5824 61.8132 61.8781 61.9100 62.3500 62.5314 62.7257 62.9888 63.3880 63.4862 63.6193 63.8591 64.0174 64.1408 64.5020 64.5557 65.0697 65.2053 65.4845 65.6976 66.0497 66.1999 66.5676 67.0749 67.3208 67.5226 67.9316 68.0695 68.2017 68.6583 68.9107 69.0622 69.2456 69.4770 69.7241 69.8932 70.0594 70.2966 70.5028 70.6103 70.8170 70.9818 71.2823 71.3649 71.6814 71.8185 71.9516 72.0743 72.2583 72.3429 72.5742 72.7843 72.9804 73.0142 73.0769 73.1524 73.2869 73.4817 73.5238 73.7761 73.9635 74.2324 74.4051 74.6916 74.7884 75.1470 75.2855 75.4038 75.6336 75.8126 75.9700 76.1319 76.5883 76.7045 76.8196 76.8867 77.0093 77.1651 77.4205 77.5052 77.6776 77.9203 77.9912 78.0801 78.1830 78.2492 78.5980 78.8025 78.9499 78.9833 79.2392 79.3402 79.4849 79.5847 79.6201 79.7505 79.8287 79.9893 80.1434 80.3089 80.4697 80.5482 80.6603 80.7272 81.0156 81.1315 81.3774 81.4106 81.5156 81.6113 81.6474 81.7166 81.8157 82.0024 82.1019 82.3230 82.4192 82.4504 82.6734 82.7791 82.8560 82.9427 83.0919 83.2713 83.6041 83.7109 83.9001 83.9702 84.1655 84.3220 84.4029 84.4437 84.6196 84.7877 85.0142 85.1747 85.3114 85.4267 85.5476 85.6050 85.7145 85.8602 86.0555 86.1736 86.2528 86.3465 86.4215 86.4937 86.5654 86.7434 86.8791 87.0329 87.0857 87.2099 87.2124 87.4855 87.5760 87.7570 87.7822 87.8859 88.0127 88.2870 88.3287 88.4505 88.6069 88.6907 88.7408 88.8229 88.9561 89.1234 89.1996 89.2402 89.5047 89.5666 89.6271 89.7326 89.8284 89.8337 90.0488 90.1108 90.1745 90.2175 90.3098 90.5519 90.6514 90.6941 90.9488 91.0337 91.0410 91.2706 91.3719 91.5358 91.5952 91.6756 91.7392 91.9855 92.1030 92.3500 92.3527 92.4739 92.5221 92.6568 92.8648 92.9114 93.0858 93.2187 93.4051 93.5406 93.7628 93.8723 94.0454 94.1253 94.1998 94.3416 94.3935 94.5772 94.7147 94.8106 94.9671 95.0633 95.1174 95.3032 95.3976 95.7382 95.7872 95.9105 95.9750 96.1450 96.2608 96.2913 96.6307 96.7532 96.8912 96.9536 97.1668 97.3480 97.4306 97.5933 97.7343 97.8094 97.8479 98.0051 98.2254 98.3810 98.4584 98.6650 98.7315 98.9655 99.1015 99.2904 99.4228 99.4707 99.5724 99.6913 99.7861 99.9207 100.0091 100.2216 100.3452 100.4537 100.5993 100.7505 100.8808 100.9764 101.2148 101.4954 101.6546 101.7073 101.7693 101.8423 102.0594 102.3154 102.3648 102.4317 102.5239 102.6171 102.7314 102.9106 102.9518 103.3894 103.5566 103.6199 103.7456 103.9240 104.1015 104.1968 104.3520 104.7460 104.8433 105.0635 105.2351 105.3559 105.4621 105.6160 105.8543 105.8813 105.9354 106.0954 106.2303 106.3613 106.7769 106.8631 106.9885 107.0187 107.3005 107.3834 107.6766 107.8350 107.8387 108.0134 108.2480 108.3527 108.5387 108.7073 108.7705 108.8490 108.9179 109.1913 109.3642 109.4713 109.5921 109.8343 109.9023 109.9865 110.0920 110.2403 110.3157 110.6337 110.7192 110.7605 110.9062 111.0219 111.0681 111.1377 111.3593 111.3708 111.5659 111.7980 111.9128 112.0671 112.1339 112.3611 112.3824 112.4023 112.6742 112.7345 112.8109 112.9168 113.1083 113.2176 113.3812 113.5045 113.5915 113.7809 113.8751 114.0120 114.1077 114.2602 114.2913 114.4185 114.4978 114.5561 114.6481 114.8617 114.9172 115.0230 115.1863 115.3260 115.3529 115.4590 115.5388 115.5985 115.7899 116.1378 116.2355 116.3992 116.5083 116.6210 116.7527 116.9025 116.9412 117.0160 117.0884 117.2572 117.3927 117.4394 117.4974 117.7682 117.8576 118.0477 118.0563 118.1536 118.2921 118.4950 118.6994 118.7402 118.8482 118.8781 119.1858 119.2727 119.3750 119.5207 119.5541 119.7443 119.8957 119.9392 120.2389 120.3149 120.4907 120.7874 120.9084 120.9475 121.1465 121.2483 121.4914 121.8296 121.9729 122.0862 122.2554 122.3183 122.7739 122.8197 123.0516 123.3554 123.4733 123.6384 123.6458 123.9231 124.0929 124.1104 124.3306 124.5971 124.7419 124.9434 125.0505 125.5622 125.5877 125.9903 126.2197 126.4275 126.5713 127.0917 127.1945 127.4401 127.6432 127.7100 127.9498 128.1355 128.4284 128.7664 128.8969 128.9979 129.0515 129.5140 129.6310 129.7190 129.9541 130.1778 130.2865 130.4668 130.5620 130.6329 130.8350 130.8898 131.0538 131.2016 131.4581 131.5308 131.6913 131.8044 132.0761 132.1365 132.3000 132.5538 132.7337 133.0449 133.2493 133.4229 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