Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 N N N 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 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-2.6483,4.02,1.1808;-3.8163,5.8381,.191;-1.7456,6.1373,1.1484;.3886,-1.8311,-.2397;1.5941,-2.1834,-1.1017;-.1508,-.4296,-.4967;2.1519,-3.5737,-.8234;-1.3696,-.088,.3509;3.355,-3.9167,-1.693;-1.8937,1.3231,.1169;3.89,-5.3336,-1.4986;-3.1256,1.6449,.9507;4.3716,-5.6609,-.0864;-3.6338,3.0659,.7492;5.484,-4.7476,.4115;-2.7581,5.2394,.8484;.6585,-1.926,.8177;-.4069,-2.5641,-.412;2.3828,-1.4396,-.9442;1.3186,-2.1073,-2.1592;-.406,-.3271,-1.5571;.6402,.3038,-.3074;1.3652,-4.3203,-.9803;2.4225,-3.6416,.2353;-2.1654,-.8132,.1474;-1.1193,-.2089,1.4105;3.0788,-3.7922,-2.7447;4.1517,-3.1882,-1.512;-1.1117,2.0521,.3439;-2.1313,1.4505,-.9458;4.716,-5.4966,-2.1982;3.1119,-6.0494,-1.7818;-2.8983,1.5036,2.0111;-3.9299,.9432,.7074;4.7242,-6.6956,-.0729;3.5318,-5.6281,.6131;-3.9056,3.1824,-.315;-4.5689,3.1832,1.3146;6.328,-4.7394,-.2809;5.1452,-3.7172,.5262;5.8588,-5.0737,1.3819;-3.5689,6.5888,-.432;-4.4979,5.2135,-.2035;-2.0631,7.0177,1.5224;-1.0413,5.7133,1.7301; 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 1103 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 902 ENuc 1042.5071342674 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 2.704e-05 Time for diagonalization 0.245 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.369 sec 7 7 7 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 1 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-2.6483,4.02,1.1808;-3.8163,5.8381,.191;-1.7456,6.1373,1.1484;.3886,-1.831,-.2397;1.5941,-2.1834,-1.1017;-.1508,-.4296,-.4967;2.1519,-3.5737,-.8234;-1.3696,-.088,.3509;3.355,-3.9167,-1.693;-1.8937,1.3231,.1169;3.89,-5.3336,-1.4986;-3.1256,1.6449,.9507;4.3716,-5.6609,-.0864;-3.6338,3.0659,.7492;5.484,-4.7476,.4115;-2.7581,5.2394,.8484;.6585,-1.926,.8177;-.4069,-2.5641,-.412;2.3828,-1.4396,-.9442;1.3186,-2.1073,-2.1592;-.406,-.3271,-1.5571;.6402,.3038,-.3074;1.3652,-4.3203,-.9803;2.4225,-3.6416,.2353;-2.1654,-.8132,.1474;-1.1193,-.2089,1.4105;3.0788,-3.7922,-2.7447;4.1517,-3.1882,-1.512;-1.1117,2.0521,.3439;-2.1313,1.4505,-.9458;4.716,-5.4966,-2.1982;3.1119,-6.0494,-1.7818;-2.8983,1.5036,2.0111;-3.9299,.9432,.7074;4.7242,-6.6956,-.0729;3.5318,-5.6281,.6131;-3.9056,3.1824,-.315;-4.5689,3.1832,1.3146;6.328,-4.7394,-.2809;5.1452,-3.7172,.5262;5.8588,-5.0737,1.3819;-3.5689,6.5888,-.432;-4.4979,5.2135,-.2035;-2.0631,7.0177,1.5224;-1.0413,5.7133,1.7301; 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 4 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-2.6483,4.02,1.1808;-3.8163,5.8381,.191;-1.7456,6.1373,1.1484;.3886,-1.8311,-.2397;1.5941,-2.1834,-1.1017;-.1508,-.4296,-.4967;2.1519,-3.5737,-.8234;-1.3696,-.088,.3509;3.355,-3.9167,-1.693;-1.8937,1.3231,.1169;3.89,-5.3336,-1.4986;-3.1256,1.6449,.9507;4.3716,-5.6609,-.0864;-3.6338,3.0659,.7492;5.484,-4.7476,.4115;-2.7581,5.2394,.8484;.6585,-1.926,.8177;-.4069,-2.5641,-.412;2.3828,-1.4396,-.9442;1.3186,-2.1073,-2.1592;-.406,-.3271,-1.5571;.6402,.3038,-.3074;1.3652,-4.3203,-.9803;2.4225,-3.6416,.2353;-2.1654,-.8132,.1474;-1.1193,-.2089,1.4105;3.0788,-3.7922,-2.7447;4.1517,-3.1882,-1.512;-1.1117,2.0521,.3439;-2.1313,1.4505,-.9458;4.716,-5.4966,-2.1982;3.1119,-6.0494,-1.7818;-2.8983,1.5036,2.0111;-3.9299,.9432,.7074;4.7242,-6.6956,-.0729;3.5318,-5.6281,.6131;-3.9056,3.1824,-.315;-4.5689,3.1832,1.3146;6.328,-4.7394,-.2809;5.1452,-3.7172,.5262;5.8588,-5.0737,1.3819;-3.5689,6.5888,-.432;-4.4979,5.2135,-.2035;-2.0631,7.0177,1.5224;-1.0413,5.7133,1.7301; -677.20623321 1042.50713427 -1719.71336747 -2983.12916241 1263.41579494 -1351.03578354 673.82955034 2.00501118 64.000273551454 64.000273551454 128.000547102907 -69.479805612451 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -392.7596 -392.4160 -391.0606 -282.0631 -279.9387 -279.2613 -279.2191 -279.1834 -279.1759 -279.1631 -279.1324 -279.0912 -279.0818 -279.0525 -279.0124 -278.9303 -29.8453 -26.8946 -26.7140 -25.3001 -24.8921 -24.2886 -23.5236 -22.6558 -21.7144 -20.6946 -19.8146 -19.1921 -18.6928 -18.4675 -18.2437 -17.8112 -17.3429 -17.0248 -15.9251 -15.5919 -15.2473 -15.1731 -15.0348 -14.8810 -14.5229 -14.0441 -13.9287 -13.7407 -13.5141 -13.1447 -12.9860 -12.8288 -12.5457 -12.0987 -11.9206 -11.8761 -11.4636 -11.3615 -11.1984 -11.0678 -11.0290 -10.9647 -10.9141 -10.8379 -10.2952 -10.1671 -9.1841 -8.5663 2.8428 3.1014 3.3136 3.4738 3.6624 3.7658 3.8440 3.9471 4.2095 4.3756 4.4221 4.6623 4.7813 4.9373 5.0485 5.1609 5.3559 5.4159 5.5570 5.6331 5.6738 5.8911 6.0664 6.2308 6.2787 6.3723 6.4806 6.5345 6.6652 6.9322 7.0028 7.1740 7.3390 7.4702 7.5642 7.7425 7.7779 8.0313 8.1755 8.3093 8.3648 8.5147 8.6328 8.8161 8.9611 9.0756 9.3992 9.6391 9.8742 10.0263 10.1695 10.3255 10.3908 10.4619 10.5743 10.7073 10.7631 10.8627 11.0481 11.0840 11.3510 11.3981 11.5796 11.7403 11.8060 12.0440 12.2703 12.5347 12.7852 12.9524 13.0250 13.1112 13.1889 13.3383 13.5047 13.5916 13.6742 13.7366 13.8466 13.8738 13.9674 14.0243 14.1260 14.2236 14.3103 14.4833 14.5412 14.5904 14.6509 14.7456 14.7832 14.8166 15.0169 15.1536 15.1935 15.2462 15.3421 15.5940 15.6176 15.6806 15.8334 15.9696 16.0284 16.1401 16.2457 16.3795 16.4187 16.5094 16.7462 16.9094 16.9898 17.1645 17.2289 17.2947 17.3958 17.6456 17.9723 18.2964 18.4118 18.6888 18.8910 19.0666 19.1411 19.3060 19.6129 19.8034 19.8930 20.1704 20.4429 20.6030 20.8274 21.0340 21.2621 21.3918 21.6722 21.7710 22.0689 22.1572 22.5038 22.6845 22.9535 23.0602 23.1244 23.2899 23.3372 23.5882 23.8356 23.9483 24.2362 24.2984 24.3180 24.5284 24.7335 24.9344 25.1739 25.3935 25.6129 25.7673 25.8754 26.3389 26.4389 26.7692 26.9870 27.2894 27.4109 27.6569 27.9778 28.1066 28.5808 28.7799 29.0456 29.2492 29.5098 29.7389 29.8272 30.0737 30.1484 30.2016 30.2788 30.6023 30.6742 30.7317 30.8950 31.1935 31.4144 31.4485 31.6389 31.7643 31.8925 31.9483 32.2450 32.2722 32.5090 32.6273 32.7790 32.9685 33.1073 33.3246 33.5830 33.6466 33.7928 33.9425 34.0764 34.3016 34.4141 34.4586 34.6063 34.6740 34.7812 34.9560 35.1693 35.2402 35.3891 35.5884 35.7733 35.8316 35.9042 36.0836 36.1215 36.3758 36.4602 36.4961 36.7736 36.9215 37.2061 37.3548 37.5645 37.6802 37.9294 38.2183 38.2913 38.5798 38.6753 38.7938 38.8976 39.4536 39.5344 39.7649 39.7935 39.9728 40.0865 40.2706 40.3175 40.5422 40.6461 41.0241 41.0279 41.2648 41.3862 41.5121 41.6816 41.7066 41.8366 42.0454 42.1574 42.2803 42.4124 42.5906 42.7077 42.7514 42.7777 43.0501 43.3248 43.3825 43.4020 43.4505 43.6771 43.8274 44.1050 44.2438 44.3085 44.5706 44.7308 45.1061 45.1520 45.1748 45.3363 45.5178 45.5318 45.7358 45.8957 45.9910 46.2024 46.4506 46.5760 46.7850 46.8587 47.2933 47.6776 47.7226 47.9697 48.2442 48.6169 48.6677 48.8435 48.9321 48.9945 49.3534 49.4820 49.6218 49.7911 49.9511 50.1054 50.4166 50.7592 51.0845 51.5920 51.7361 51.8516 51.9308 52.0507 52.3285 52.5538 52.9091 53.1015 53.8706 54.1979 55.2061 56.5429 57.4389 57.8613 57.9814 58.7026 59.4506 59.8259 60.0009 60.1998 60.3672 60.5790 60.6210 60.9138 61.0320 61.3712 61.5527 61.7839 61.9784 62.2989 62.5675 62.7047 63.0507 63.3912 63.8739 64.1630 64.7560 65.0685 65.3344 66.0695 66.4220 66.7043 67.1308 67.8427 68.0313 69.0558 69.5584 69.9705 70.1871 70.5433 70.9281 71.1246 71.4924 71.6488 71.8294 71.9085 72.0537 72.2601 72.4202 72.4609 72.7453 72.9800 73.2606 73.4785 73.7997 73.9655 74.2836 74.3968 74.6311 75.0011 75.1629 75.4318 75.6416 75.8064 75.9070 76.3665 76.5010 76.8793 77.1752 77.4709 77.6918 77.8367 78.3225 78.4272 78.8640 78.9789 79.2084 79.7185 79.8591 80.0596 80.1258 80.2676 80.4816 80.7483 80.9052 81.0772 81.1521 81.2557 81.3166 81.5318 81.5866 81.7367 81.8805 82.1940 82.2292 82.5204 82.6316 82.7354 83.1255 83.5186 83.7963 83.9294 84.2320 84.4454 84.4882 84.7006 84.8965 85.0556 85.3179 85.4333 85.5058 85.7049 85.8923 85.9856 86.2123 86.3706 86.5946 86.6033 86.7286 86.8370 87.0892 87.1137 87.3048 87.4058 87.6678 87.9013 88.1073 88.5185 88.6953 88.7399 88.8832 89.0223 89.1146 89.1898 89.3045 89.4065 89.5173 89.7193 89.8872 89.9821 90.0215 90.2271 90.2907 90.3651 90.4273 90.5312 90.5894 90.7578 90.8070 90.9255 91.1396 91.2800 91.4307 91.6269 91.6756 91.8615 92.0795 92.1056 92.1964 92.3194 92.4506 92.5660 92.6054 92.6794 92.9302 92.9806 93.1521 93.4117 93.6996 93.9841 94.4033 94.5266 94.7909 94.9664 95.1739 95.3219 95.6235 96.1055 96.4564 96.6176 96.6680 97.1869 97.6493 97.9393 98.2347 98.3081 98.4645 98.6412 99.0202 99.0929 99.3106 99.3755 99.4661 99.5530 99.8276 100.3057 100.4615 100.7860 100.8319 100.8717 101.0368 101.2465 101.3258 101.4977 101.6862 101.8909 102.1472 102.5318 102.5989 102.7248 103.0779 103.2862 103.5020 103.7322 103.8729 104.0930 104.2046 104.3256 104.5050 104.6895 105.0032 105.0952 105.1864 105.3953 105.5345 105.8005 106.0336 106.1830 106.4461 106.5572 106.6152 106.9510 107.0034 107.2751 107.5864 107.8293 107.9883 108.0885 108.2125 108.4497 108.7212 108.9164 108.9515 109.0083 109.1447 109.2820 109.4583 109.5064 109.7133 109.9226 109.9772 110.2241 110.3003 110.4182 110.6293 110.8352 110.9232 111.1016 111.1740 111.3884 111.5138 111.7856 111.9847 112.0019 112.3590 112.3672 112.6683 112.8095 112.9499 112.9774 113.1522 113.3513 113.4039 113.4915 113.7781 113.8168 113.9364 114.1702 114.2196 114.4720 114.5303 114.6622 114.7105 114.9185 115.0608 115.2529 115.5344 115.6541 115.7621 115.9147 116.0053 116.2228 116.2890 116.5399 116.7118 116.7436 116.8487 117.0231 117.2881 117.4672 117.6833 117.7849 118.0035 118.2654 118.4874 118.7069 118.7905 119.1420 119.3021 119.5103 119.6760 119.8202 119.9750 120.2654 120.4864 120.5352 120.6786 120.8316 121.0441 121.1280 121.4388 121.5617 121.6216 121.7785 121.8808 122.1210 122.2037 122.2807 122.4204 122.6008 122.7579 122.9301 123.1595 123.3326 123.3898 123.6105 123.8298 124.0347 124.2608 124.6026 124.9687 125.2388 125.5590 125.7539 125.9459 125.9886 126.6311 126.7322 127.1059 127.2015 127.5915 127.7691 127.9478 128.2315 128.3687 128.7323 128.8113 129.2108 129.7872 129.9564 130.1643 130.4216 130.7004 130.8244 131.0239 131.2476 131.2965 131.5662 131.8065 132.1637 132.4667 132.5461 132.9958 133.0981 133.3886 133.5662 134.0864 134.1758 134.2939 134.9041 135.2248 135.3824 135.5773 135.6472 135.9477 136.2967 136.6142 136.7615 137.0023 137.1306 137.3431 137.5373 137.7980 137.9462 138.5078 138.7170 138.8568 139.1887 139.3315 139.5846 139.6287 139.7420 139.9933 140.3126 140.4272 140.7162 141.0075 141.1811 141.5621 141.9631 142.1770 142.3550 142.3788 142.7865 143.0040 143.0674 143.2813 143.5637 144.2153 144.8708 145.3516 145.6870 145.9343 146.1149 146.7047 147.4150 147.9405 148.3229 148.6350 148.7782 148.9322 149.2288 149.3580 149.7988 149.8881 150.0351 150.6320 150.7151 150.7903 150.9631 151.0531 151.3034 151.4694 151.7359 151.8116 152.1918 152.2883 152.5353 152.6225 152.9221 153.0448 153.1444 153.6137 153.6892 153.8460 153.9885 154.0388 154.0691 154.1294 154.4710 154.5525 154.6856 154.9105 155.0183 155.2077 155.4058 155.6897 155.7955 156.0365 156.3999 156.6546 157.0343 157.4453 157.7341 157.8348 158.0072 158.4407 158.7195 158.9906 159.2766 159.5635 159.8217 159.8688 160.0084 160.1036 160.2508 160.5542 160.6545 160.8482 161.4072 161.4575 161.8515 162.0864 162.3747 164.0594 165.2827 167.5253 169.0793 170.7830 173.6588 177.7659 179.9696 180.6046 183.3826 185.9267 635.2945 635.8719 636.6168 637.9352 639.1080 639.8003 640.2094 641.2518 641.6203 642.1862 642.3606 642.7189 647.0665 889.3531 890.2692 899.8711 -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 N N N 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 -0.369023 -0.320788 -0.291791 -0.099149 -0.109108 -0.101653 -0.115598 -0.109815 -0.123532 -0.104315 -0.144628 -0.077623 -0.116638 -0.090702 -0.254324 0.329389 0.052679 0.051682 0.054223 0.053437 0.050925 0.053980 0.058777 0.053868 0.048923 0.054797 0.069946 0.063881 0.068028 0.040768 0.072297 0.065510 0.057456 0.052538 0.068243 0.060071 0.042357 0.096213 0.077796 0.071746 0.086171 0.143283 0.149493 0.131776 0.148436 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 N N N 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 7.3690 7.3208 7.2918 6.0991 6.1091 6.1017 6.1156 6.1098 6.1235 6.1043 6.1446 6.0776 6.1166 6.0907 6.2543 5.6706 0.9473 0.9483 0.9458 0.9466 0.9491 0.9460 0.9412 0.9461 0.9511 0.9452 0.9301 0.9361 0.9320 0.9592 0.9277 0.9345 0.9425 0.9475 0.9318 0.9399 0.9576 0.9038 0.9222 0.9283 0.9138 0.8567 0.8505 0.8682 0.8516 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 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 -0.3690 -0.3208 -0.2918 -0.0991 -0.1091 -0.1017 -0.1156 -0.1098 -0.1235 -0.1043 -0.1446 -0.0776 -0.1166 -0.0907 -0.2543 0.3294 0.0527 0.0517 0.0542 0.0534 0.0509 0.0540 0.0588 0.0539 0.0489 0.0548 0.0699 0.0639 0.0680 0.0408 0.0723 0.0655 0.0575 0.0525 0.0682 0.0601 0.0424 0.0962 0.0778 0.0717 0.0862 0.1433 0.1495 0.1318 0.1484 2.9722 3.1523 3.0838 3.8885 3.8962 3.8924 3.8711 3.8965 3.8782 3.8776 3.9045 3.8899 3.8852 3.9953 3.9341 4.2316 1.0124 1.0120 1.0120 1.0131 1.0120 1.0131 1.0117 1.0106 1.0106 1.0114 1.0132 1.0042 1.0347 1.0122 1.0081 1.0115 1.0269 1.0167 1.0086 1.0034 0.9978 0.9914 1.0029 1.0004 1.0074 1.0328 1.0395 1.0323 1.0427 2.9722 3.1523 3.0838 3.8885 3.8962 3.8924 3.8711 3.8965 3.8782 3.8776 3.9045 3.8899 3.8852 3.9953 3.9341 4.2316 1.0124 1.0120 1.0120 1.0131 1.0120 1.0131 1.0117 1.0106 1.0106 1.0114 1.0132 1.0042 1.0347 1.0122 1.0081 1.0115 1.0269 1.0167 1.0086 1.0034 0.9978 0.9914 1.0029 1.0004 1.0074 1.0328 1.0395 1.0323 1.0427 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9898 1.9201 1.1180 0.9799 0.9973 1.1144 0.9865 0.9816 0.9355 0.9362 1.0098 1.0083 0.9355 1.0099 1.0101 0.9376 1.0081 1.0098 0.9268 1.0023 1.0073 0.9413 1.0070 1.0085 0.9329 1.0032 1.0128 0.9434 1.0043 1.0008 0.9380 1.0145 1.0077 0.9769 1.0005 1.0049 0.9383 1.0046 1.0041 0.9845 0.9730 0.9935 0.9902 0.9970 0 13 0 15 1 15 1 41 1 42 2 15 2 43 2 44 3 4 3 5 3 16 3 17 4 6 4 18 4 19 5 7 5 20 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 10 8 26 8 27 9 11 9 28 9 29 10 12 10 30 10 31 11 13 11 32 11 33 12 14 12 34 12 35 13 36 13 37 14 38 14 39 14 40 -0.015263723 -677.221496930227 14.55135 -15.02105 -0.46971 -23.11230 23.95405 0.84175 -3.93993 3.61457 -0.32536 1.01736 2.58593