Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N 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 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/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 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 903 ENuc 1719.9277406859 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 6.411e-06 Time for diagonalization 0.162 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.251 sec 8 8 8 7 7 7 7 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 1 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/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 8 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -989.18532169 1719.92774069 -2709.11306237 -4762.24353952 2053.13047715 -1974.25670893 985.07138724 2.00417628 77.000020693399 77.000020693399 154.000041386797 -94.236961403847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.5567 -522.8102 -522.5237 -394.5920 -394.2193 -392.8969 -392.1984 -283.6926 -283.5895 -283.5000 -281.2906 -281.2562 -281.0363 -280.4590 -280.1904 -280.0077 -279.9998 -279.8801 -279.4368 -279.3943 -279.1834 -33.6903 -32.7857 -31.7866 -30.9086 -28.9696 -28.5176 -28.2390 -26.7247 -24.8858 -24.0471 -23.9278 -23.1520 -22.8832 -21.9480 -20.9568 -20.6058 -20.2243 -19.2088 -19.0564 -18.3608 -17.9782 -17.6787 -17.6098 -17.0521 -16.8989 -16.1973 -15.9460 -15.8043 -15.4044 -15.3590 -15.2004 -15.0056 -14.8823 -14.5758 -14.4817 -14.3559 -14.0256 -13.4373 -13.2451 -13.0011 -12.9581 -12.8915 -12.6158 -12.5111 -11.8967 -11.6568 -11.6053 -11.4301 -11.3433 -10.9835 -10.8145 -10.3560 -9.9987 -9.6199 -9.1415 -8.3989 0.9492 1.5903 2.1657 3.0009 3.4248 3.5437 3.7239 3.7918 3.9627 4.1407 4.2747 4.7160 4.7859 4.8116 4.8963 5.0020 5.2152 5.2625 5.3520 5.6010 5.6446 5.7895 5.9002 5.9978 6.0836 6.2542 6.4879 6.5314 6.8337 7.0906 7.1364 7.2734 7.3915 7.4256 7.6752 7.7666 7.9063 7.9961 8.1950 8.2132 8.3978 8.4530 8.5064 8.6254 8.8748 8.9506 9.0971 9.1796 9.2942 9.3573 9.7999 9.8882 9.9327 9.9700 10.1029 10.4457 10.6968 10.8303 10.9041 10.9733 11.1779 11.2300 11.5946 11.6423 11.8058 11.9478 12.1933 12.4678 12.5776 12.7569 12.7845 12.9230 13.0090 13.1513 13.2691 13.4024 13.4913 13.5706 13.6115 13.7303 13.8217 13.8826 14.0313 14.1069 14.2064 14.3774 14.4743 14.5001 14.6643 14.7250 14.8088 14.8287 14.9320 14.9612 15.2238 15.2476 15.4324 15.5553 15.8500 15.9333 15.9432 16.0514 16.2487 16.3644 16.7134 16.7843 17.0375 17.1534 17.3013 17.6196 17.7446 17.8546 18.0668 18.2110 18.2948 18.4486 18.6929 18.7369 18.8184 19.1174 19.3252 19.5462 19.7483 19.7702 19.9369 20.0720 20.2070 20.3211 20.6224 20.6823 20.9477 21.0811 21.2253 21.3585 21.4243 21.7106 21.8748 21.9747 22.0895 22.3048 22.6136 22.7032 22.8707 22.9140 23.1487 23.5252 23.5696 23.6591 23.8440 23.9809 24.5757 24.7393 24.9475 24.9881 25.2953 25.4391 25.5080 25.7720 25.8044 25.8948 26.1304 26.2003 26.3852 26.5167 26.7989 27.0154 27.2195 27.2871 27.5253 27.6955 27.9809 28.2178 28.2398 28.6519 28.7000 28.7636 28.9940 29.1679 29.4427 29.6135 29.7992 29.9501 30.0847 30.1675 30.4715 30.5514 30.6795 30.9445 31.0802 31.1142 31.4043 31.4554 31.6049 31.8186 31.9065 32.0874 32.2432 32.4716 32.5807 32.8462 33.1606 33.3341 33.4225 33.6636 33.8592 34.1289 34.3826 34.5351 34.7788 34.9872 35.0637 35.2305 35.3448 35.5217 35.6059 35.9440 35.9750 36.1496 36.3482 36.4596 36.5030 37.0900 37.5356 37.7587 37.8459 37.9934 38.2706 38.3954 38.4930 38.6039 38.7449 38.9835 39.1412 39.4507 39.7183 39.7788 40.0501 40.3727 40.4512 40.7587 40.8231 40.8969 41.0291 41.2066 41.3479 41.4794 41.5590 41.8223 41.9104 42.0853 42.2880 42.4599 42.6974 42.8969 42.9730 43.0438 43.2226 43.4264 43.5973 43.6701 43.8508 44.0658 44.1346 44.4191 44.4678 44.5580 44.9216 45.1310 45.1759 45.3458 45.4299 45.6465 45.9065 46.1574 46.2449 46.3372 46.6238 46.8546 47.2482 47.3211 47.5330 47.6471 47.7846 47.9921 48.0544 48.4723 48.5854 48.7585 49.0847 49.2143 49.3885 49.7000 50.0901 50.2994 50.3791 50.5265 50.8165 50.9963 51.5272 51.7675 51.9433 52.5245 52.9284 53.2614 53.4953 53.6461 53.9597 54.4040 54.5829 54.9895 55.2134 55.8367 56.4301 56.7608 56.8925 57.1859 57.5143 57.5918 57.6384 57.8096 58.2274 58.2875 58.5406 58.6529 59.1790 59.3602 59.8997 59.9990 60.1909 60.6794 61.0674 61.2860 61.4344 61.6899 61.8391 61.9892 62.9802 63.3421 63.8851 64.2710 64.5756 64.7764 65.0230 65.3187 65.3811 65.7910 65.9305 66.6115 66.8568 66.8601 67.3117 67.4564 67.6961 68.0294 68.3596 68.5394 68.7770 69.0869 69.4269 69.6403 70.0282 70.2644 70.4831 70.8261 71.2854 71.3446 71.6914 72.1714 72.2656 72.4303 73.2594 73.6073 73.8263 73.9686 74.0390 74.4303 74.6082 74.8307 74.9805 75.0295 75.5611 75.6606 75.9853 76.1603 76.3200 76.5438 76.7469 76.8602 77.0495 77.6233 77.6966 77.9481 78.3990 78.5015 78.5548 78.7724 79.1738 79.2090 79.5030 79.6297 79.8167 79.9325 80.2783 80.4697 80.5898 80.6850 81.0073 81.0156 81.2337 81.2564 81.3780 81.6737 81.8419 82.0402 82.1732 82.3634 82.7475 82.8646 83.1035 83.4247 83.5319 83.5858 83.8965 84.0600 84.1509 84.3331 84.5922 84.9391 85.0400 85.1015 85.2579 85.4902 85.7250 85.7585 86.1288 86.2501 86.3399 86.4532 86.7696 86.7834 86.9049 87.0147 87.2963 87.4717 87.6726 87.7656 87.8568 88.0991 88.1649 88.3124 88.3556 88.5599 88.5979 88.6978 88.7970 88.9516 89.0324 89.2746 89.4233 89.6387 89.7664 90.0615 90.1624 90.3100 90.4433 90.5814 90.7370 91.0135 91.0759 91.5708 91.8339 91.8496 92.0542 92.4947 92.5256 92.5930 92.6599 92.7847 92.9492 93.2594 93.4824 93.5365 93.7118 93.8252 93.9691 94.0313 94.2146 94.2336 94.5259 94.8655 94.9452 95.0824 95.3189 95.4283 95.5089 95.8697 96.0494 96.2232 96.4883 96.7648 96.9715 97.0529 97.4261 97.5897 97.8615 97.9890 98.2666 98.4644 98.6824 98.8783 98.9983 99.1601 99.4738 99.5225 99.7175 100.1765 100.3927 100.5056 100.6264 101.0592 101.3074 101.5929 101.7342 101.8688 102.1264 102.1907 102.2630 102.5998 102.7627 102.9322 103.1027 103.1713 103.5694 103.7279 104.1667 104.2366 104.4027 104.7685 105.0341 105.1480 105.2090 105.2304 105.5367 105.6062 106.0339 106.1902 106.4137 106.4582 106.5779 106.9319 107.0608 107.2378 107.3778 107.5428 107.7388 108.0023 108.1990 108.4243 108.7316 108.8211 109.1112 109.2566 109.4894 109.8553 110.0851 110.2249 110.6660 110.8153 110.8774 111.0450 111.2594 111.3495 111.7415 111.8394 112.0266 112.1830 112.3834 112.6601 112.7822 113.4675 113.6429 113.6727 113.8845 114.0646 114.3752 114.4608 114.7076 114.9819 115.1822 115.5150 115.6123 115.6669 115.8293 116.0738 116.3117 116.3781 116.5420 116.6841 116.9954 117.1106 117.3044 117.7753 117.9613 118.1280 118.3410 118.4345 118.8919 119.1596 119.3074 119.4847 119.6653 119.9252 120.0977 120.4377 120.6413 120.7492 121.0825 121.2076 121.3609 121.4801 121.7561 122.0574 122.2502 122.7930 122.9471 123.1413 123.3695 123.7571 123.9057 124.8788 125.0140 125.2045 125.3952 125.4926 125.8964 126.0030 126.2862 126.7015 127.2189 127.3605 127.8146 128.4966 128.5632 128.8675 129.1368 129.3567 129.5508 129.7325 130.3284 130.4082 130.6335 130.9078 131.0143 131.2216 131.4274 131.7026 131.8479 131.9131 132.3927 132.6810 132.8368 133.5222 133.5796 133.7467 133.9903 134.3819 134.9179 134.9396 135.1090 135.4577 135.7592 136.2605 136.4093 136.4279 136.8592 137.2606 137.5592 137.6693 137.8278 138.3644 138.5127 138.7989 138.8994 139.4263 139.7406 140.2284 140.4928 140.6573 140.8191 141.0099 141.1775 141.3820 141.6557 142.0166 142.4759 142.6504 143.1144 143.4647 143.6308 144.0301 144.2273 144.3471 144.4828 144.9911 145.4679 145.6869 145.7824 146.1881 146.3441 146.4424 146.5880 146.9437 147.1666 147.4909 147.6791 148.0084 148.4917 148.7340 148.9029 148.9151 149.0574 149.2585 149.4735 149.7626 150.0127 150.3748 150.4488 151.0853 151.3679 151.7825 152.0028 152.2070 152.3810 152.7014 152.8190 153.0192 153.4754 153.5967 153.9899 154.1866 154.3292 154.4748 154.7522 155.1787 155.5242 155.7992 156.0502 156.2325 156.8436 157.1158 157.4489 157.6249 157.8725 158.5019 158.6618 159.3558 159.3992 159.5963 160.1726 160.4023 160.7669 161.8475 162.2324 162.5639 162.6868 164.3501 164.8228 164.9703 166.4512 167.5330 167.7323 168.6766 169.8094 170.6328 171.3466 171.8902 172.3730 172.5457 174.3238 175.4091 176.0440 176.4319 176.8304 177.7075 178.6959 180.1628 182.2620 183.5611 184.8887 185.7784 186.0306 187.2133 187.6264 188.9319 190.2423 191.1435 191.5970 194.1455 196.1280 196.9678 198.0732 199.4644 202.7161 205.6999 206.4253 623.6668 631.3924 634.3730 634.9486 639.3310 640.0506 640.6228 643.2220 643.7644 645.1094 646.9735 647.3783 648.7232 657.6516 893.0321 901.2479 903.2651 908.0416 1197.2217 1199.9270 1207.1101 -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 O O O N N N N 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 -0.426545 -0.276243 -0.472920 -0.053238 -0.234552 -0.166011 -0.455795 -0.119984 -0.085788 0.077868 -0.119652 0.044845 0.367047 0.381220 -0.157001 -0.132490 -0.249167 -0.113979 -0.117008 0.472328 -0.128885 0.069237 0.087438 0.104265 0.106142 0.060530 0.070068 0.191542 0.155854 0.122246 0.067498 0.086771 0.080835 0.125374 0.126074 0.107250 0.107387 0.114152 0.183286 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 O O O N N N N 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 8.4265 8.2762 8.4729 7.0532 7.2346 7.1660 7.4558 6.1200 6.0858 5.9221 6.1197 5.9552 5.6330 5.6188 6.1570 6.1325 6.2492 6.1140 6.1170 5.5277 6.1289 0.9308 0.9126 0.8957 0.8939 0.9395 0.9299 0.8085 0.8441 0.8778 0.9325 0.9132 0.9192 0.8746 0.8739 0.8928 0.8926 0.8858 0.8167 8.0000 8.0000 8.0000 7.0000 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 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 -0.4265 -0.2762 -0.4729 -0.0532 -0.2346 -0.1660 -0.4558 -0.1200 -0.0858 0.0779 -0.1197 0.0448 0.3670 0.3812 -0.1570 -0.1325 -0.2492 -0.1140 -0.1170 0.4723 -0.1289 0.0692 0.0874 0.1043 0.1061 0.0605 0.0701 0.1915 0.1559 0.1222 0.0675 0.0868 0.0808 0.1254 0.1261 0.1072 0.1074 0.1142 0.1833 2.0854 2.1089 2.0178 3.2956 3.1917 3.4104 2.8875 3.8386 3.8985 3.8869 3.8773 3.9175 4.1056 4.2823 4.0361 4.0063 3.9363 3.9425 3.9711 4.2987 3.9064 1.0156 1.0166 1.0235 0.9912 1.0230 1.0119 1.0590 1.0285 1.0085 1.0082 1.0089 1.0035 1.0027 1.0004 0.9957 0.9952 0.9943 1.0536 2.0854 2.1089 2.0178 3.2956 3.1917 3.4104 2.8875 3.8386 3.8985 3.8869 3.8773 3.9175 4.1056 4.2823 4.0361 4.0063 3.9363 3.9425 3.9711 4.2987 3.9064 1.0156 1.0166 1.0235 0.9912 1.0230 1.0119 1.0590 1.0285 1.0085 1.0082 1.0089 1.0035 1.0027 1.0004 0.9957 0.9952 0.9943 1.0536 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.9005 1.1835 0.9096 1.7911 1.0721 1.1964 0.9670 0.8820 1.3400 0.9125 1.1028 1.2777 0.9212 1.4772 1.2399 0.1055 0.9266 0.9415 1.0076 1.0004 0.9971 1.0037 1.3281 1.3977 0.9394 0.9992 1.0083 1.3803 0.1113 1.4739 0.9301 1.4803 0.9545 0.9837 0.9950 0.9969 1.4158 0.9785 0.9764 0.9813 0.9814 0.9838 0 13 1 19 1 20 2 19 3 9 3 12 3 13 4 8 4 13 4 27 5 11 5 12 5 38 6 12 6 19 6 27 7 8 7 10 7 21 7 22 8 23 8 24 9 11 9 14 10 16 10 25 10 26 11 15 14 15 14 17 14 28 15 18 15 29 16 30 16 31 16 32 17 18 17 33 18 34 20 35 20 36 20 37 -0.017354290 -989.202675976848 21.02795 -20.88662 0.14133 -6.21245 6.89924 0.68678 3.37380 -3.29249 0.08131 0.70587 1.79418