Orca 4.2.1 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 Si F F N N N 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 1 2 2 3 3 3 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 5 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1245 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 903 ENuc 1873.9518755361 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 8.130e-06 Time for diagonalization 0.580 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.227 sec Total time needed 1.810 sec 14 9 9 7 7 7 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 1 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1272.27873358 1873.95187554 -3146.23060911 -5466.08248985 2319.85188073 -2539.96081318 1267.68207960 2.00362603 82.000025993717 82.000025993717 164.000051987434 -108.336210376970 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1801.5179 -674.8222 -674.8088 -395.0790 -393.1756 -392.2356 -282.2166 -282.2058 -281.4923 -280.8815 -280.8813 -280.2221 -280.2143 -280.1563 -280.0432 -280.0177 -279.9991 -279.9918 -279.9484 -279.7021 -279.6856 -279.3364 -146.5591 -101.6437 -101.6149 -101.6137 -36.7625 -36.7459 -33.1132 -28.0735 -26.9791 -26.9141 -26.2582 -24.0130 -23.9673 -23.9325 -23.5495 -22.9736 -22.2367 -20.3327 -20.2226 -20.1136 -19.9139 -19.6754 -19.3401 -18.0338 -17.9454 -17.8059 -17.1044 -16.6747 -16.3853 -16.2943 -15.8479 -15.8382 -15.8160 -15.3419 -15.1224 -14.9829 -14.5952 -14.5597 -14.4552 -14.2928 -14.0809 -13.9139 -13.8110 -13.7775 -13.6067 -12.9856 -12.9545 -12.2442 -12.1043 -11.9345 -11.5694 -11.1967 -11.0848 -10.5830 -10.2964 -9.8025 -9.7367 -9.6396 -9.3109 -9.1072 1.1429 1.3013 1.3910 1.5192 2.0623 2.6097 3.1465 3.3813 3.6582 3.7223 4.0771 4.1450 4.2465 4.4299 4.5107 4.5636 4.7182 4.8225 4.8989 5.0155 5.0787 5.2165 5.3899 5.5137 5.5864 5.8392 5.8689 5.9570 6.0361 6.4621 6.5759 6.9527 7.0195 7.1260 7.2173 7.3632 7.4233 7.6894 7.7402 7.9753 8.0574 8.1768 8.2759 8.4300 8.5339 8.7158 8.7994 9.0049 9.2671 9.3426 9.6079 9.7348 9.9290 10.1311 10.1765 10.3962 10.4463 10.4898 10.5573 10.7307 10.8181 11.0242 11.0996 11.2360 11.3709 11.4388 11.5211 11.8133 11.8833 11.9828 12.0456 12.2257 12.3764 12.4873 12.6156 12.6707 12.7642 12.8981 12.9517 13.0306 13.2074 13.2691 13.4054 13.5231 13.5735 13.6307 13.6770 13.8518 13.9769 14.1786 14.3019 14.4828 14.5872 14.7678 14.7921 15.0071 15.1037 15.1969 15.3916 15.4358 15.5110 15.6494 15.7725 15.8728 15.9537 16.0010 16.2770 16.3892 16.5307 16.7023 16.9394 17.1136 17.2674 17.4180 17.4971 17.6723 17.8057 18.1082 18.3699 18.4774 18.7343 18.9248 19.1366 19.3331 19.4286 19.6550 19.7844 19.9497 20.0225 20.1661 20.2475 20.4255 20.5649 20.7178 20.9060 20.9925 21.0892 21.1877 21.2943 21.5222 21.6368 21.7508 21.8544 21.9385 22.0860 22.1195 22.3722 22.3918 22.4869 22.5735 22.8159 23.0504 23.2976 23.5985 23.7459 24.1449 24.2599 24.4667 24.7029 24.9418 24.9760 25.1184 25.2629 25.4185 25.8224 26.0780 26.1108 26.3469 26.5728 26.5883 26.7626 27.0103 27.2133 27.4513 27.4870 27.6543 27.7318 27.8184 27.9493 27.9909 28.0898 28.3909 28.3972 28.5646 28.8297 29.0238 29.0573 29.2857 29.4412 29.5488 29.6206 29.8132 30.0033 30.1042 30.3670 30.3953 30.4932 30.6808 30.8595 30.9470 31.1492 31.4144 31.8059 31.8169 31.9697 32.2078 32.4398 32.7739 33.0241 33.3917 33.6627 34.0095 34.0435 34.2614 34.3307 34.6328 34.8131 34.9359 35.1775 35.3764 35.4308 35.6319 35.8772 36.0994 36.1956 36.3799 36.4183 36.4856 36.6934 36.9103 37.0905 37.2137 37.4309 37.6742 37.8008 37.9002 37.9643 38.2579 38.4010 38.6970 38.7654 38.9602 39.0982 39.1215 39.1769 39.3928 39.4997 39.7589 40.0058 40.0899 40.2430 40.3063 40.6028 40.6780 41.1661 41.3267 41.3768 41.4221 41.7335 41.8892 42.0656 42.1738 42.2380 42.4113 42.6317 42.7812 43.1468 43.2445 43.4469 43.6422 43.6847 43.7322 43.8799 44.0326 44.1568 44.3805 44.6293 44.7397 45.0873 45.2142 45.3900 45.7980 45.8714 45.9682 46.2020 46.2567 46.3855 46.5684 46.6587 46.9183 47.3926 47.5647 47.6673 48.0417 48.1412 48.4108 48.6003 48.6550 48.7715 49.0274 49.2965 49.3802 49.4142 49.9516 50.1941 50.3651 50.4752 50.7189 50.7767 51.0117 51.3885 51.7065 51.7745 51.9706 52.0710 52.1219 52.2518 52.3874 52.7999 53.1123 53.2015 53.8471 53.9233 54.1469 54.6512 54.9295 55.2717 55.6508 55.8908 56.3372 56.8149 56.9580 57.1036 57.5190 57.7708 57.9526 58.2822 58.5644 58.6442 58.7186 59.0488 59.5175 59.8748 59.9776 60.1985 60.3287 60.6593 61.0987 61.2678 61.5741 62.0720 62.7187 62.8576 63.5919 63.8662 64.1811 64.5791 64.7738 65.0009 65.0679 65.1181 65.3994 65.4690 65.5613 65.5907 65.8162 66.0019 66.1639 66.8504 67.1925 67.8850 68.0263 68.2182 68.5007 68.9346 69.2566 69.6257 70.2490 70.9219 71.0326 71.0756 71.1847 72.0866 72.6277 72.8239 73.2300 73.7527 74.2001 74.6073 74.7690 75.1091 75.2680 75.4740 75.7780 75.9228 76.2758 76.5443 76.6286 76.8414 77.0368 77.2255 77.4093 77.6503 77.7481 77.8432 78.0815 78.3738 78.5681 78.7164 78.8287 79.0176 79.0405 79.1901 79.4410 79.5884 79.6806 79.7257 79.9495 80.1435 80.3732 80.6045 80.7830 80.8511 81.0482 81.1215 81.3141 81.5728 81.7228 81.8650 82.0294 82.3332 82.3707 82.5349 82.6580 82.7888 83.0767 83.2177 83.3449 83.4804 83.5211 83.6034 83.8932 84.0843 84.1214 84.3948 84.5979 84.7387 84.8071 84.9768 85.2432 85.2535 85.6506 85.7821 85.8817 86.0345 86.2683 86.3313 86.4573 86.7996 86.9932 87.0670 87.3274 87.5050 87.7299 87.9084 88.0719 88.2904 88.4181 88.4621 88.5562 88.8064 88.9086 89.1196 89.1979 89.2801 89.4294 89.5875 89.7621 89.9224 90.0591 90.1690 90.5250 90.5891 90.6803 90.8553 90.9725 91.0959 91.3045 91.4538 91.6441 91.8661 92.1369 92.4333 92.5696 92.6393 92.7707 92.8855 93.2994 93.3249 93.6409 93.8482 94.0308 94.2298 94.2784 94.6691 94.8037 94.9076 94.9751 95.1102 95.2290 95.3480 95.7962 95.8668 96.1909 96.4655 96.9526 97.1388 97.2691 97.5468 97.6608 97.8736 97.9905 98.1120 98.2744 98.4050 98.6051 98.7054 99.0353 99.1568 99.3129 99.3723 99.4773 99.7541 99.9405 100.0047 100.2987 100.4420 100.5043 100.7397 100.7956 101.1354 101.4372 101.6016 101.8972 102.1168 102.4377 102.6983 102.8853 103.0632 103.2691 103.3699 103.5042 103.6607 103.8204 104.0636 104.3421 104.4466 104.5347 104.7574 105.5367 105.7309 105.8721 105.9659 106.1867 106.2223 106.3848 106.5919 106.7467 106.9707 107.1772 107.2326 107.4335 107.5277 107.9742 108.0585 108.4342 108.5879 108.6657 109.0244 109.2925 109.5980 109.6481 109.8313 109.9352 110.1208 110.2924 110.4989 110.8202 110.9757 111.6119 111.7064 112.0483 112.1758 112.4537 112.5149 112.7669 112.9177 113.0176 113.1823 113.5405 113.5772 113.6393 113.9469 114.1697 114.2450 114.5978 114.6815 114.8928 115.1144 115.3997 115.5518 115.8597 116.2634 116.4988 116.8847 117.0642 117.3973 117.8085 117.9030 118.0901 118.2541 118.3939 118.5109 118.6134 118.8870 118.8997 119.0233 119.1845 119.5321 119.7108 119.8850 120.3783 120.4378 120.7565 120.7620 120.9723 121.0082 121.2188 121.2993 121.6136 121.8639 121.9449 122.4916 122.9060 123.0453 123.2956 123.9424 124.7790 125.7412 125.9787 126.0909 126.3493 126.5254 126.5767 126.6728 126.8497 127.2284 127.9250 128.5514 129.0212 129.2174 129.4743 129.9208 130.1315 130.4585 130.6462 130.9926 131.1580 131.2222 131.4360 131.4868 131.5554 131.7401 131.9692 132.0427 132.3193 132.9652 133.4179 133.5112 133.7852 134.3903 134.5694 135.0469 135.2358 136.0033 136.3352 136.8534 137.2164 137.7010 138.1156 138.2586 138.3396 138.5078 138.5883 138.6599 138.8836 139.0938 139.2153 139.8489 139.8787 141.2581 141.4090 141.7926 141.9171 142.1604 142.6016 142.9514 143.1386 143.3000 143.4259 143.5654 143.7254 143.8850 143.9553 144.5894 144.6464 144.7759 144.9628 145.2698 146.1053 146.3044 146.3456 146.9211 147.9962 148.0559 148.3031 148.4670 148.6809 148.9085 149.0760 149.6140 149.8568 150.0728 150.4431 150.6921 151.1071 151.3046 151.9009 152.0785 153.3762 154.2889 155.0258 155.2778 155.7485 155.9132 156.3236 156.5265 156.8011 156.9098 157.0775 157.5336 157.6966 158.0470 158.4733 158.7557 159.0128 159.1059 159.4083 159.7456 160.9541 161.3314 161.5955 166.7842 169.6759 169.9769 170.1795 172.0774 174.3792 174.8375 175.6558 182.8523 185.8974 189.5193 189.5341 189.9591 189.9829 190.3823 192.9020 192.9073 193.2894 196.1106 196.4265 196.8758 200.2555 200.2636 206.2178 206.2310 212.3267 212.3648 229.8270 229.8423 235.4135 235.5114 241.1633 241.1718 247.8388 247.8503 248.2467 248.2562 342.2240 616.4051 618.6120 628.5858 629.2322 631.0647 631.7456 633.5544 633.8518 636.6316 637.2085 639.8167 640.1691 645.8082 648.8274 653.4256 653.9065 879.2060 884.5670 901.3056 1562.7173 1562.7285 -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 Si F F N N N 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 0.423951 -0.201255 -0.200821 0.111269 -0.310579 -0.334073 -0.232712 0.017157 -0.081913 -0.416025 -0.119830 -0.099126 -0.124088 -0.120881 -0.198989 -0.208219 -0.193939 -0.193173 0.039896 0.287801 0.293381 0.077872 0.123304 0.115332 0.104257 0.093929 0.107630 0.122151 0.121591 0.099056 0.135045 0.125161 0.123165 0.123300 0.125057 0.139570 0.125746 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 Si F F N N N 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 13.5760 9.2013 9.2008 6.8887 7.3106 7.3341 6.2327 5.9828 6.0819 6.4160 6.1198 6.0991 6.1241 6.1209 6.1990 6.2082 6.1939 6.1932 5.9601 5.7122 5.7066 5.9221 0.8767 0.8847 0.8957 0.9061 0.8924 0.8778 0.8784 0.9009 0.8650 0.8748 0.8768 0.8767 0.8749 0.8604 0.8743 14.0000 9.0000 9.0000 7.0000 7.0000 7.0000 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 0.4240 -0.2013 -0.2008 0.1113 -0.3106 -0.3341 -0.2327 0.0172 -0.0819 -0.4160 -0.1198 -0.0991 -0.1241 -0.1209 -0.1990 -0.2082 -0.1939 -0.1932 0.0399 0.2878 0.2934 0.0779 0.1233 0.1153 0.1043 0.0939 0.1076 0.1222 0.1216 0.0991 0.1350 0.1252 0.1232 0.1233 0.1251 0.1396 0.1257 4.1475 1.0877 1.0883 3.3296 2.8467 3.0674 3.7926 3.7271 3.7676 3.9191 3.8921 3.8554 3.8776 3.8634 3.9475 3.9651 3.9562 3.9369 4.0649 3.9698 3.9665 4.0504 0.9984 0.9989 1.0142 1.0117 1.0115 1.0002 0.9960 1.0019 1.0158 1.0055 1.0078 1.0062 1.0056 1.0010 1.0034 4.1475 1.0877 1.0883 3.3296 2.8467 3.0674 3.7926 3.7271 3.7676 3.9191 3.8921 3.8554 3.8776 3.8634 3.9475 3.9651 3.9562 3.9369 4.0649 3.9698 3.9665 4.0504 0.9984 0.9989 1.0142 1.0117 1.0115 1.0002 0.9960 1.0019 1.0158 1.0055 1.0078 1.0062 1.0056 1.0010 1.0034 -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 0.8783 1.0206 1.0026 0.9769 1.0231 1.0239 1.0292 0.9183 1.3253 0.1042 1.6090 1.6073 1.3811 0.9558 0.9880 1.3374 1.3149 1.3344 1.3423 0.9708 0.9724 0.9782 1.4090 0.9709 1.4151 0.9626 1.4153 0.9816 1.4168 0.9613 1.4212 0.9822 1.4260 0.9818 1.4187 0.9804 1.4124 0.9840 0.9633 0.9774 0 6 0 7 0 8 0 9 1 19 2 20 3 4 3 6 3 18 4 18 4 21 5 18 5 21 6 22 6 23 7 10 7 12 8 11 8 13 9 24 9 25 9 26 10 14 10 27 11 15 11 28 12 16 12 29 13 17 13 30 14 19 14 31 15 20 15 32 16 19 16 33 17 20 17 34 18 35 21 36 -0.018328448 -1272.297062024797 -1.04171 1.01737 -0.02434 7.44944 -7.24919 0.20026 12.41888 -11.01070 1.40819 1.42256 3.61586