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 1891.5994402229 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 7.456e-06 Time for diagonalization 0.485 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.670 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 cpcm smd true smdsolvent "1-OCTANOL" 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Si F N C H 2.4700 1.7300 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! ( 0.4s) GEPOL surface points 1468 GEPOL Volume 2257.3847 GEPOL Surface-area 1118.7531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.30138262 1891.59944022 -3163.90082284 -5501.28578463 2337.38496179 -0.02635726 -2539.97108478 1267.66970217 2.00365370 82.000053800265 82.000053800265 164.000107600531 -108.333549316618 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 -1801.2331 -674.8977 -674.8654 -394.9647 -393.1012 -392.2636 -282.1795 -282.1427 -281.3229 -280.7808 -280.3995 -280.0909 -280.0521 -280.0386 -280.0383 -279.9206 -279.8992 -279.8589 -279.8579 -279.6311 -279.5784 -279.0011 -146.2896 -101.3642 -101.3587 -101.3382 -36.8048 -36.7691 -33.0361 -27.9718 -26.9110 -26.8348 -26.1320 -23.9168 -23.8619 -23.8188 -23.4749 -22.7184 -21.9497 -20.1861 -20.1132 -19.9828 -19.8562 -19.6097 -19.1810 -17.9672 -17.8817 -17.5214 -17.0680 -16.3633 -16.3120 -16.0835 -15.9088 -15.8701 -15.6725 -15.1391 -14.9687 -14.7906 -14.4531 -14.3829 -14.2816 -14.1091 -13.8166 -13.7853 -13.6812 -13.5317 -13.3282 -12.9505 -12.8932 -12.1126 -11.9915 -11.9033 -11.7903 -11.0591 -10.8803 -10.5155 -10.3728 -9.6789 -9.6026 -9.5288 -9.2417 -9.0300 1.2100 1.3050 1.4787 1.5735 2.2809 3.1711 3.3287 3.7026 3.9153 4.0204 4.2957 4.3592 4.5156 4.6306 4.8468 4.8711 5.0193 5.1086 5.1925 5.2238 5.4281 5.5388 5.7040 5.7385 5.8476 6.0135 6.1912 6.2470 6.2641 6.6588 6.8577 6.9383 7.0384 7.2803 7.4034 7.5485 7.7041 7.8753 7.9392 8.1940 8.2894 8.3744 8.4550 8.5138 8.7814 8.8207 9.0428 9.3230 9.4159 9.5343 9.7565 9.9241 10.0543 10.2017 10.3957 10.4609 10.5524 10.6943 10.7972 10.9225 10.9529 11.0236 11.2343 11.3266 11.5319 11.6356 11.6569 11.9138 12.1014 12.1223 12.3276 12.3830 12.5454 12.6134 12.7684 12.9052 13.0119 13.0917 13.1783 13.2833 13.3786 13.5626 13.7025 13.8498 13.9369 13.9473 14.0141 14.1787 14.2545 14.2992 14.4871 14.6254 14.8197 14.9108 15.0380 15.0652 15.3563 15.4123 15.5855 15.6813 15.7406 15.8032 15.8411 15.9821 15.9920 16.1489 16.3655 16.4828 16.6830 16.8835 17.0113 17.3462 17.4494 17.4705 17.6986 17.8103 18.0151 18.1331 18.5349 18.6056 18.8256 18.8328 18.9753 19.2386 19.4599 19.5887 19.8003 20.0107 20.2072 20.2866 20.3996 20.5389 20.7927 20.8732 20.9339 21.0221 21.1722 21.3183 21.4527 21.4855 21.7048 21.7381 21.8381 21.9557 22.1205 22.3482 22.7360 22.8150 23.0298 23.2430 23.3794 23.5238 23.7150 23.8135 24.1452 24.2238 24.4243 24.5594 24.7286 24.9950 25.1582 25.3649 25.4791 25.8685 25.8944 26.0330 26.2856 26.4242 26.5956 26.7574 27.0124 27.0816 27.3788 27.5019 27.5921 27.6588 27.7296 27.9593 28.0731 28.3324 28.4408 28.5905 28.7835 28.8696 29.1749 29.2351 29.3106 29.4729 29.6174 29.6904 29.8013 30.0358 30.2016 30.3189 30.4500 30.5965 30.9379 31.1022 31.1421 31.3994 31.6310 31.8376 32.1045 32.1401 32.4602 32.7645 32.8667 33.1970 33.3891 33.5454 33.8140 34.0042 34.1824 34.4591 34.6733 34.7390 34.9562 35.3421 35.4176 35.5981 35.6469 36.0257 36.1010 36.1784 36.3884 36.6277 36.6441 36.7858 36.9423 37.0549 37.4734 37.5909 37.7541 37.9166 38.3295 38.3557 38.4342 38.5389 38.7432 38.8309 39.1211 39.1820 39.4163 39.5618 39.7148 39.8588 39.8881 39.9736 40.2831 40.3315 40.4016 40.6791 40.9254 41.0444 41.2994 41.3975 41.5884 41.8857 42.0720 42.0815 42.2366 42.5668 42.6353 42.8905 43.0019 43.0475 43.3024 43.3801 43.5776 43.8589 43.9347 44.0542 44.2563 44.3637 44.6358 44.7224 44.9641 45.0983 45.4189 45.5248 45.5672 45.8273 45.9277 46.0949 46.4159 46.5457 46.6136 46.9112 47.0348 47.2068 47.4323 47.6206 48.0154 48.2498 48.4532 48.5004 48.6978 48.9990 49.0684 49.3164 49.5178 49.7857 50.0411 50.2116 50.2681 50.3102 50.6213 50.8622 51.0333 51.1732 51.3594 51.7530 51.8123 51.9846 52.0813 52.4216 52.5922 53.1025 53.4367 53.5591 53.7501 53.8228 53.9328 54.2592 54.5342 54.8239 55.3167 55.9525 56.3102 56.6114 56.7817 56.8824 57.2516 57.3826 57.7001 57.9483 58.3311 58.5695 58.6513 58.7211 59.2629 59.3765 59.6431 59.7097 60.1607 60.5080 60.9252 61.2388 61.4875 62.0140 62.5893 62.7921 63.1158 63.2717 63.5638 64.3128 64.5297 64.6508 64.8784 64.9796 65.1324 65.3960 65.5259 65.8549 65.9953 66.1374 66.4059 66.7722 67.0975 67.5949 67.9721 68.1326 68.4768 69.0063 69.0558 69.2789 69.7600 69.9823 70.7860 70.9253 71.0888 71.8521 72.3259 72.8126 72.9558 73.5178 73.8251 74.1682 74.6759 75.1716 75.2804 75.3374 75.6650 75.8173 75.9537 76.5648 76.7045 76.9042 77.0395 77.1366 77.3216 77.4813 77.8576 77.9619 78.0370 78.4813 78.6352 78.7572 78.8049 79.0550 79.2208 79.3253 79.5678 79.6408 79.6755 79.8242 79.9671 80.0316 80.1830 80.4592 80.7072 80.7694 81.1167 81.3070 81.4168 81.6108 81.7421 81.8608 82.3180 82.3865 82.4069 82.5970 82.6635 82.8205 82.9197 83.0340 83.2484 83.4086 83.5285 83.5936 83.9638 84.1445 84.2187 84.4451 84.6837 84.8587 85.1009 85.1807 85.3016 85.4957 85.5215 85.6865 85.9066 85.9785 86.1871 86.2640 86.3869 86.5814 87.1106 87.3009 87.3249 87.5600 87.7973 87.9098 88.2165 88.4726 88.6009 88.6455 88.7232 88.7767 89.0482 89.1206 89.2377 89.3361 89.6016 89.7362 89.8813 90.0391 90.1206 90.2602 90.4295 90.7235 90.8959 91.1686 91.2424 91.3315 91.5238 91.6023 91.8047 91.9444 92.1141 92.2231 92.3258 92.8081 92.9007 93.1171 93.2292 93.2500 93.6164 93.9001 93.9695 94.1964 94.3574 94.5164 94.5705 94.9084 94.9750 95.1765 95.3015 95.4166 95.5346 95.9922 96.1809 96.3268 96.5644 97.2519 97.3790 97.5457 97.7153 97.9046 97.9776 98.1236 98.2703 98.4881 98.7112 98.8299 98.8850 99.1190 99.2566 99.4454 99.7716 99.8468 99.8782 100.0807 100.1251 100.2348 100.6485 100.7764 101.0536 101.3008 101.5407 101.7165 101.9384 102.0959 102.2779 102.7032 103.1080 103.1912 103.2936 103.4293 103.5021 103.7018 103.8880 104.0149 104.4830 104.6489 104.7915 104.8477 105.2254 105.6673 105.9542 106.0526 106.0938 106.2983 106.5796 106.7376 106.9477 107.0124 107.1199 107.2680 107.3219 107.5522 107.8136 108.0782 108.4451 108.5649 108.7161 108.9612 109.2590 109.4123 109.5518 109.7192 109.8743 110.2058 110.4286 110.4859 110.8141 111.1275 111.5179 111.9016 112.0671 112.1335 112.3694 112.6713 112.7894 113.0023 113.1689 113.4216 113.5123 113.7935 113.8844 114.1865 114.3809 114.4586 114.8011 114.8435 115.1023 115.1690 115.3583 115.5107 115.8007 116.0034 116.1935 116.6497 117.1825 117.5390 117.7453 117.8658 118.0875 118.3215 118.4232 118.4322 118.4782 118.7748 118.8541 119.0567 119.3987 119.5278 119.5639 120.2770 120.5057 120.5815 120.6706 120.8439 120.9139 121.0443 121.2491 121.2932 121.7713 121.9362 122.0539 122.1784 122.7283 123.0655 123.3116 123.6144 124.1757 125.1775 126.0694 126.1615 126.3448 126.5150 126.7060 126.8584 127.0207 127.3245 128.2198 128.3335 128.7787 129.1192 129.2054 129.6940 129.9827 130.2745 130.6475 130.8033 131.0314 131.3209 131.4980 131.6258 131.7989 131.8586 132.0070 132.1984 132.3135 132.6963 133.3115 133.5348 133.8582 134.1242 134.5315 134.7655 134.9588 135.4519 136.0445 136.9385 136.9979 137.5292 137.6317 138.0505 138.3043 138.3524 138.4372 138.7037 138.8452 139.0856 139.3851 139.4652 139.5364 140.2414 140.2547 141.1588 141.5605 142.0978 142.2628 142.9538 143.0832 143.2600 143.4299 143.7524 143.8577 143.9951 144.0704 144.3050 144.6534 144.9463 145.0668 145.2382 145.7200 146.3789 146.6119 147.2808 147.3098 147.9402 148.2529 148.3949 148.5391 148.6697 148.9139 149.3205 149.5116 149.7691 150.0987 150.4954 150.7047 151.0671 151.4221 152.0214 152.6120 153.2519 154.5262 155.0504 155.1974 155.3666 156.0660 156.3605 156.4818 156.8183 157.0397 157.0780 157.5602 157.7073 158.1756 158.4487 159.0495 159.1804 159.2201 159.7500 160.1497 161.2453 161.3198 161.8475 166.9033 169.8388 170.1879 170.2989 171.9619 174.3639 175.1201 175.4031 183.3619 187.3474 189.4090 189.4381 189.8613 189.8981 190.5088 192.7085 192.7334 193.1045 195.9258 196.3430 196.3667 199.9652 199.9797 205.8733 205.9073 211.9403 211.9635 229.6959 229.7255 235.2003 235.3397 240.9425 240.9577 247.7157 247.7632 247.9989 248.0378 342.1467 616.6391 618.8714 628.6271 628.9365 631.0876 631.8367 633.4037 634.0287 636.6607 637.4795 638.8845 640.6870 645.3515 649.3211 653.3995 653.8131 878.1180 883.1477 900.1806 1562.4931 1562.6243 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 0.451156 -0.220186 -0.221003 0.123930 -0.339623 -0.406988 -0.188766 -0.050359 -0.054676 -0.431524 -0.120401 -0.165814 -0.180656 -0.121339 -0.227997 -0.247199 -0.212394 -0.229530 0.043809 0.315736 0.321668 0.053139 0.123587 0.138624 0.109982 0.115568 0.111715 0.146656 0.143472 0.141624 0.143608 0.151220 0.149290 0.150658 0.150315 0.173834 0.158860 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 13.5488 9.2202 9.2210 6.8761 7.3396 7.4070 6.1888 6.0504 6.0547 6.4315 6.1204 6.1658 6.1807 6.1213 6.2280 6.2472 6.2124 6.2295 5.9562 5.6843 5.6783 5.9469 0.8764 0.8614 0.8900 0.8844 0.8883 0.8533 0.8565 0.8584 0.8564 0.8488 0.8507 0.8493 0.8497 0.8262 0.8411 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 0.4512 -0.2202 -0.2210 0.1239 -0.3396 -0.4070 -0.1888 -0.0504 -0.0547 -0.4315 -0.1204 -0.1658 -0.1807 -0.1213 -0.2280 -0.2472 -0.2124 -0.2295 0.0438 0.3157 0.3217 0.0531 0.1236 0.1386 0.1100 0.1156 0.1117 0.1467 0.1435 0.1416 0.1436 0.1512 0.1493 0.1507 0.1503 0.1738 0.1589 4.1062 1.0594 1.0585 3.3698 2.8675 3.0212 3.7816 3.6373 3.6484 3.9354 3.8211 3.8264 3.8339 3.8446 3.9339 3.9659 3.9211 3.9260 4.0486 3.8909 3.8903 4.0477 1.0199 0.9995 1.0087 1.0082 1.0101 0.9924 0.9900 0.9965 0.9902 0.9976 0.9988 0.9974 0.9984 0.9943 0.9980 4.1062 1.0594 1.0585 3.3698 2.8675 3.0212 3.7816 3.6373 3.6484 3.9354 3.8211 3.8264 3.8339 3.8446 3.9339 3.9659 3.9211 3.9260 4.0486 3.8909 3.8903 4.0477 1.0199 0.9995 1.0087 1.0082 1.0101 0.9924 0.9900 0.9965 0.9902 0.9976 0.9988 0.9974 0.9984 0.9943 0.9980 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8918 1.0139 0.9917 0.9890 1.0031 1.0026 1.0724 0.8668 1.3618 1.6167 1.5567 1.3959 0.9715 0.9785 1.3002 1.2893 1.2677 1.3334 0.9689 0.9723 0.9700 1.4043 0.9832 1.4149 0.9932 1.4026 0.9946 1.4030 0.9736 1.4068 0.9865 1.4091 0.9875 1.4045 0.9863 1.4089 0.9865 0.9601 0.9668 0 6 0 7 0 8 0 9 1 19 2 20 3 4 3 6 3 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 -0.019376390 -1272.320759007019 0.53505 0.47023 1.00528 7.16773 -6.92333 0.24440 12.06417 -10.01319 2.05098 2.29714 5.83885