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 Si F O O C C C C C 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 1 2 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 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 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.7302,.0675,1.4381;2.949,-.4847,-.6339;.9983,3.6104,2.7489;1.5013,-2.7555,-1.1376;-3.3212,-.66,-.2561;-3.2168,.388,-1.3671;-2.2988,1.2073,1.887;-3.8404,-1.3199,2.707;-5.3367,1.0458,1.4012;-2.3192,-.0329,-2.5394;-.9759,.759,1.772;-2.4779,2.5191,2.3188;-.8825,-.1609,-2.1153;.1021,1.5716,2.0657;-1.4095,3.3569,2.6242;-.1064,2.8851,2.4931;-.3009,-1.4079,-1.9038;-.1235,.9768,-1.8505;.9896,-1.5201,-1.4108;1.1713,.8801,-1.3628;1.7098,-.3677,-1.1321;.8572,4.9595,3.1733;2.2383,5.5341,3.368;2.6303,-3.1794,-1.7838;3.0707,-2.6386,-2.9845;3.3174,-4.229,-1.1865;4.2181,-3.151,-3.5763;4.4563,-4.7329,-1.7937;4.9174,-4.1945,-2.9884;-2.3696,-1.191,-.137;-4.0474,-1.4316,-.5313;-2.8325,1.3357,-.9748;-4.2156,.6107,-1.751;-4.6395,-2.0253,2.4674;-2.9095,-1.8895,2.7567;-4.036,-.9319,3.709;-5.5918,1.4504,2.383;-5.2982,1.8822,.7004;-6.1673,.4056,1.0946;-2.6734,-.9791,-2.9557;-2.4018,.7124,-3.3348;-.7696,-.2528,1.4382;-3.4783,2.9233,2.4262;1.1144,1.1995,1.9604;-1.6144,4.3662,2.9554;-.8596,-2.3137,-2.1092;-.5501,1.9593,-2.0118;1.7526,1.7668,-1.1438;.2894,5.0057,4.1088;.3067,5.5375,2.4233;2.8131,5.5201,2.4414;2.1559,6.5715,3.6927;2.7959,4.99,4.1311;2.5334,-1.8329,-3.4689;2.9604,-4.6438,-.252;4.562,-2.725,-4.5101;4.99,-5.5488,-1.3235;5.811,-4.5856,-3.4563; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2844.5850214695 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 5.668e-06 Time for diagonalization 0.486 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.510 sec Total time needed 1.011 sec 14 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.7302,.0675,1.4381;2.949,-.4847,-.6339;.9983,3.6104,2.7489;1.5013,-2.7555,-1.1376;-3.3212,-.66,-.2561;-3.2168,.388,-1.3671;-2.2988,1.2073,1.887;-3.8404,-1.3199,2.707;-5.3367,1.0458,1.4012;-2.3192,-.0329,-2.5394;-.9759,.759,1.772;-2.4779,2.5191,2.3188;-.8825,-.1609,-2.1153;.1021,1.5716,2.0657;-1.4095,3.3569,2.6242;-.1064,2.8851,2.4931;-.3009,-1.4079,-1.9038;-.1235,.9768,-1.8505;.9896,-1.5201,-1.4108;1.1713,.8801,-1.3628;1.7098,-.3677,-1.1321;.8572,4.9595,3.1733;2.2383,5.5341,3.368;2.6303,-3.1794,-1.7838;3.0707,-2.6386,-2.9845;3.3174,-4.229,-1.1865;4.2181,-3.151,-3.5763;4.4563,-4.7329,-1.7937;4.9174,-4.1945,-2.9884;-2.3696,-1.191,-.137;-4.0474,-1.4316,-.5313;-2.8325,1.3357,-.9748;-4.2156,.6107,-1.751;-4.6395,-2.0253,2.4674;-2.9095,-1.8895,2.7567;-4.036,-.9319,3.709;-5.5918,1.4504,2.383;-5.2982,1.8822,.7004;-6.1673,.4056,1.0946;-2.6734,-.9791,-2.9557;-2.4018,.7124,-3.3348;-.7696,-.2528,1.4382;-3.4783,2.9233,2.4262;1.1144,1.1995,1.9604;-1.6144,4.3662,2.9554;-.8596,-2.3137,-2.1092;-.5501,1.9593,-2.0118;1.7526,1.7668,-1.1438;.2894,5.0057,4.1088;.3067,5.5375,2.4233;2.8131,5.5201,2.4414;2.1559,6.5715,3.6927;2.7959,4.99,4.1311;2.5334,-1.8329,-3.4689;2.9604,-4.6438,-.252;4.562,-2.725,-4.5101;4.99,-5.5488,-1.3235;5.811,-4.5856,-3.4563; 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" 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.7302,.0675,1.4381;2.949,-.4847,-.6339;.9983,3.6104,2.7489;1.5013,-2.7555,-1.1376;-3.3212,-.66,-.2561;-3.2168,.388,-1.3671;-2.2988,1.2073,1.887;-3.8404,-1.3199,2.707;-5.3367,1.0458,1.4012;-2.3192,-.0329,-2.5394;-.9759,.759,1.772;-2.4779,2.5191,2.3188;-.8825,-.1609,-2.1153;.1021,1.5716,2.0657;-1.4095,3.3569,2.6242;-.1064,2.8851,2.4931;-.3009,-1.4079,-1.9038;-.1235,.9768,-1.8505;.9896,-1.5201,-1.4108;1.1713,.8801,-1.3628;1.7098,-.3677,-1.1321;.8572,4.9595,3.1733;2.2383,5.5341,3.368;2.6303,-3.1794,-1.7838;3.0707,-2.6386,-2.9845;3.3174,-4.229,-1.1865;4.2181,-3.151,-3.5763;4.4563,-4.7329,-1.7937;4.9174,-4.1945,-2.9884;-2.3696,-1.191,-.137;-4.0474,-1.4316,-.5313;-2.8325,1.3357,-.9748;-4.2156,.6107,-1.751;-4.6395,-2.0253,2.4674;-2.9095,-1.8895,2.7567;-4.036,-.9319,3.709;-5.5918,1.4504,2.383;-5.2982,1.8822,.7004;-6.1673,.4056,1.0946;-2.6734,-.9791,-2.9557;-2.4018,.7124,-3.3348;-.7696,-.2528,1.4382;-3.4783,2.9233,2.4262;1.1144,1.1995,1.9604;-1.6144,4.3662,2.9554;-.8596,-2.3137,-2.1092;-.5501,1.9593,-2.0118;1.7526,1.7668,-1.1438;.2894,5.0057,4.1088;.3067,5.5375,2.4233;2.8131,5.5201,2.4414;2.1559,6.5715,3.6927;2.7959,4.99,4.1311;2.5334,-1.8329,-3.4689;2.9604,-4.6438,-.252;4.562,-2.725,-4.5101;4.99,-5.5488,-1.3235;5.811,-4.5856,-3.4563; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Si F O C H 2.4700 1.7300 1.6280 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 3395 GEPOL Volume 2931.3033 GEPOL Surface-area 1654.4546 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1510.07101254 2844.58502147 -4354.65603401 -7719.97684682 3365.32081281 -0.02346421 -3013.97648610 1503.90547357 2.00409969 109.000067296467 109.000067296467 218.000134592933 -135.228351427233 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 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 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 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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113.3372 113.3708 113.4834 113.6567 113.8097 113.8529 114.0878 114.1169 114.3094 114.4109 114.4946 114.5644 114.7228 114.7887 114.8458 114.9852 115.1743 115.2627 115.5868 115.7522 115.7784 115.8768 116.0254 116.1297 116.1965 116.3337 116.3617 116.4565 116.6786 116.7882 116.9520 117.0786 117.2004 117.3572 117.5359 117.6764 117.7853 117.9116 117.9810 118.1845 118.2524 118.2597 118.3294 118.4498 118.7092 118.7136 118.7649 118.9223 119.0880 119.1658 119.2786 119.3634 119.4637 119.5976 119.7324 119.8144 119.9841 120.0334 120.0793 120.2275 120.2716 120.3664 120.4887 120.7003 120.9598 121.1259 121.1758 121.2176 121.4363 121.5226 121.7399 121.8959 122.0149 122.1542 122.5128 122.6168 122.8570 122.9917 123.1245 123.4962 123.5838 123.7112 124.0174 124.3402 124.8674 125.0105 125.1280 125.3634 125.9320 125.9489 126.3148 126.5070 126.5412 126.6478 126.8343 127.1067 127.1872 127.2550 127.3844 127.5289 127.7007 127.7441 127.8599 128.2341 128.3509 128.7725 128.8644 129.2009 129.3091 129.4256 129.5634 129.8458 129.8886 130.0187 130.3345 130.4909 130.6445 130.8066 131.0950 131.2177 131.2715 131.6786 131.7151 131.7904 132.0676 132.2392 132.3049 132.5782 132.6611 132.9333 132.9731 133.1710 133.4314 134.0457 134.1661 134.1971 134.4465 134.8708 134.9633 135.1119 135.3846 135.4086 135.6145 135.8448 136.1497 136.5679 136.6046 136.6989 136.9852 137.2088 137.5542 137.7371 138.0076 138.1882 138.2643 138.4486 138.5107 138.6285 138.9785 139.1581 139.3441 139.7184 139.8009 140.0048 140.1691 140.5300 141.1248 141.2315 141.3759 141.5318 141.8738 141.9489 142.5028 142.6756 143.0418 143.0563 143.5337 143.6690 143.6734 143.8779 144.0698 144.2990 144.3207 144.3855 144.6124 144.6344 144.7945 145.2775 145.5847 146.2361 146.4918 146.7052 146.9246 147.0771 147.4793 147.6432 147.7302 148.1838 148.2227 148.3305 148.3689 148.4829 148.5900 148.7648 149.0935 149.2838 149.4848 149.5603 149.7208 149.8985 150.1092 150.2610 150.4706 150.5972 150.9289 150.9918 151.3322 151.8661 152.0381 152.1589 152.3899 152.7013 153.0855 153.3057 153.3653 153.6589 153.8317 153.9962 154.3362 154.7635 155.1870 155.3758 155.6741 156.0535 156.3316 156.3805 156.4910 156.6536 156.9014 157.0433 157.2008 157.4241 157.5800 157.8573 157.8722 158.0647 158.2976 158.6127 158.9601 159.3615 159.5271 160.1143 161.3115 161.8337 162.3813 162.9091 163.2127 163.9799 164.3916 165.2402 168.3493 168.7308 169.5511 170.5370 171.2418 171.7570 174.1552 174.9019 176.9775 179.6576 180.2855 182.8539 185.7229 186.4599 186.9529 188.0334 188.8582 189.1508 189.5832 190.1445 190.2522 191.4510 192.2471 192.6559 192.8348 195.2106 196.2692 199.8202 201.5073 203.4458 206.1949 206.8228 207.4199 212.4462 230.3463 236.0574 241.3335 248.2571 249.1569 338.9392 618.3926 619.9898 621.2320 629.6934 630.3533 631.5033 632.6105 632.8827 634.2115 634.4031 635.2236 635.6736 636.7891 637.3607 637.5702 638.4999 639.6817 639.8154 642.6837 643.3209 645.8918 646.5329 654.2059 655.8141 657.9827 1213.7673 1215.2712 1565.5596 -0.0000000 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 Si F O O C C C C C 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 0.476250 -0.219252 -0.325639 -0.327619 -0.271303 -0.144053 -0.179753 -0.417313 -0.446462 -0.083569 -0.111896 -0.119130 0.044836 -0.307571 -0.262372 0.370315 -0.249308 -0.184289 0.184463 -0.217770 0.275096 0.063168 -0.274255 0.288364 -0.179165 -0.250035 -0.160511 -0.121092 -0.188261 0.079101 0.094898 0.076980 0.091373 0.101417 0.100565 0.100951 0.105807 0.106870 0.109885 0.082881 0.097105 0.139096 0.140100 0.134397 0.136076 0.135598 0.142005 0.148653 0.093250 0.091818 0.087168 0.088563 0.087319 0.151757 0.143411 0.157989 0.156345 0.156749 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 Si F O O C C C C C 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 13.5238 9.2193 8.3256 8.3276 6.2713 6.1441 6.1798 6.4173 6.4465 6.0836 6.1119 6.1191 5.9552 6.3076 6.2624 5.6297 6.2493 6.1843 5.8155 6.2178 5.7249 5.9368 6.2743 5.7116 6.1792 6.2500 6.1605 6.1211 6.1883 0.9209 0.9051 0.9230 0.9086 0.8986 0.8994 0.8990 0.8942 0.8931 0.8901 0.9171 0.9029 0.8609 0.8599 0.8656 0.8639 0.8644 0.8580 0.8513 0.9068 0.9082 0.9128 0.9114 0.9127 0.8482 0.8566 0.8420 0.8437 0.8433 14.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4762 -0.2193 -0.3256 -0.3276 -0.2713 -0.1441 -0.1798 -0.4173 -0.4465 -0.0836 -0.1119 -0.1191 0.0448 -0.3076 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1.0090 1.0058 0.9825 0.9896 1.0145 1.0131 1.0165 1.0020 1.0004 0.9856 0.9864 1.0034 1.0059 1.0035 1.0031 1.0100 0.9910 0.9894 0.9908 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9496 1.0159 0.9658 0.9750 1.0155 1.1066 0.8844 0.9042 0.9748 0.9080 0.9892 0.9800 0.9233 1.0133 0.9938 1.2802 1.3430 0.9722 0.9745 0.9749 0.9740 0.9736 0.9715 0.8971 1.0159 1.0062 1.4603 0.9931 1.4423 0.9737 1.3401 1.3363 1.3315 0.9969 1.3127 0.9741 1.3967 0.9898 1.3835 1.0069 1.3764 1.4132 0.9972 0.9678 0.9734 0.9734 0.9937 0.9908 0.9939 1.3359 1.3621 1.4098 0.9683 1.4534 0.9854 1.4265 0.9762 1.3947 0.9805 0.9833 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.029887656 -1510.100900193915 -23.82690 22.85562 -0.97129 15.09034 -13.83538 1.25497 9.84869 -10.26800 -0.41931 1.64139 4.17208