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:.0752,1.9862,.4245;-1.0659,3.2748,-1.2323;1.0758,2.5281,-1.571;-1.2056,-1.6733,-.9761;-.2127,-2.8177,-1.1634;-2.2009,-1.8952,.1575;.6676,-3.1115,.052;-3.2631,-.8006,.2752;1.4556,-1.9202,.5959;-2.7035,.6184,.3596;2.4083,-1.2869,-.4114;-1.7858,.8613,1.553;3.2236,-.1276,.1592;-.9409,2.1282,1.4293;4.2131,-.5314,1.2436;-.0017,2.5654,-.7037;-1.7566,-1.5283,-1.9117;-.6558,-.7417,-.8094;.4206,-2.596,-2.0273;-.7581,-3.7299,-1.426;-1.665,-1.9885,1.106;-2.7045,-2.8566,.0123;1.3692,-3.9086,-.2139;.0522,-3.5219,.8575;-3.9313,-.8581,-.5898;-3.8869,-1.004,1.1512;.7754,-1.1453,.9636;2.0176,-2.2599,1.4702;-2.1723,.8414,-.5683;-3.5389,1.3258,.4001;1.833,-.917,-1.2658;3.0841,-2.0519,-.8115;-1.0945,.025,1.6801;-2.38,.9097,2.4707;2.5341,.6262,.552;3.7778,.3478,-.657;-1.6091,2.9958,1.2912;-.4417,2.3019,2.3867;4.8931,-1.3093,.8907;4.8206,.3178,1.5573;3.7112,-.912,2.1332;-.8119,4.0926,-1.7617;-1.8371,3.44,-.6089;.8412,2.3435,-2.5335;1.8131,1.9309,-1.2319; 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 1223.0705952439 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 3.486e-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 0.154 sec Total time needed 0.408 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:.0752,1.9862,.4245;-1.0659,3.2748,-1.2323;1.0758,2.5281,-1.571;-1.2056,-1.6733,-.9761;-.2127,-2.8177,-1.1634;-2.2009,-1.8952,.1575;.6676,-3.1115,.052;-3.2631,-.8006,.2752;1.4556,-1.9202,.5959;-2.7035,.6184,.3596;2.4083,-1.2869,-.4114;-1.7858,.8613,1.553;3.2236,-.1276,.1592;-.9409,2.1282,1.4293;4.2131,-.5314,1.2436;-.0017,2.5655,-.7037;-1.7566,-1.5283,-1.9117;-.6558,-.7417,-.8094;.4206,-2.596,-2.0273;-.7581,-3.7299,-1.426;-1.665,-1.9885,1.106;-2.7045,-2.8566,.0123;1.3692,-3.9086,-.2139;.0522,-3.5219,.8575;-3.9313,-.8581,-.5898;-3.8869,-1.004,1.1512;.7754,-1.1453,.9636;2.0176,-2.2599,1.4702;-2.1723,.8414,-.5683;-3.5389,1.3258,.4001;1.833,-.917,-1.2658;3.0841,-2.0519,-.8115;-1.0945,.025,1.6801;-2.38,.9097,2.4707;2.5341,.6262,.552;3.7778,.3478,-.657;-1.6091,2.9958,1.2912;-.4417,2.3019,2.3867;4.8931,-1.3093,.8907;4.8206,.3178,1.5573;3.7112,-.912,2.1332;-.8119,4.0926,-1.7617;-1.8371,3.44,-.6089;.8412,2.3435,-2.5335;1.8131,1.9309,-1.2319; 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:.0752,1.9862,.4245;-1.0659,3.2748,-1.2323;1.0758,2.5281,-1.571;-1.2056,-1.6733,-.9761;-.2127,-2.8177,-1.1634;-2.2009,-1.8952,.1575;.6676,-3.1115,.052;-3.2631,-.8006,.2752;1.4556,-1.9202,.5959;-2.7035,.6184,.3596;2.4083,-1.2869,-.4114;-1.7858,.8613,1.553;3.2236,-.1276,.1592;-.9409,2.1282,1.4293;4.2131,-.5314,1.2436;-.0017,2.5654,-.7037;-1.7566,-1.5283,-1.9117;-.6558,-.7417,-.8094;.4206,-2.596,-2.0273;-.7581,-3.7299,-1.426;-1.665,-1.9885,1.106;-2.7045,-2.8566,.0123;1.3692,-3.9086,-.2139;.0522,-3.5219,.8575;-3.9313,-.8581,-.5898;-3.8869,-1.004,1.1512;.7754,-1.1453,.9636;2.0176,-2.2599,1.4702;-2.1723,.8414,-.5683;-3.5389,1.3258,.4001;1.833,-.917,-1.2658;3.0841,-2.0519,-.8115;-1.0945,.025,1.6801;-2.38,.9097,2.4707;2.5341,.6262,.552;3.7778,.3478,-.657;-1.6091,2.9958,1.2912;-.4417,2.3019,2.3867;4.8931,-1.3093,.8907;4.8206,.3178,1.5573;3.7112,-.912,2.1332;-.8119,4.0926,-1.7617;-1.8371,3.44,-.6089;.8412,2.3435,-2.5335;1.8131,1.9309,-1.2319; -677.20038151 1223.07059524 -1900.27097676 -3344.23987067 1443.96889391 -1351.01868568 673.81830417 2.00501927 64.000094811378 64.000094811378 128.000189622756 -69.489285171373 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 -392.7477 -392.4381 -391.1657 -282.1668 -279.9850 -279.2110 -279.1703 -279.1647 -279.1309 -279.1203 -279.1135 -279.1052 -279.0986 -279.0736 -279.0200 -278.9537 -29.8703 -26.8972 -26.7713 -25.3254 -24.8553 -24.1989 -23.3940 -22.5576 -21.6238 -20.9255 -20.0762 -19.4788 -18.9031 -18.4489 -17.9915 -17.4354 -17.2811 -17.1302 -15.8185 -15.5574 -15.1841 -15.0523 -14.9750 -14.7630 -14.5212 -14.3467 -14.0914 -13.7913 -13.5408 -13.2474 -12.9124 -12.7842 -12.5420 -12.1901 -12.0535 -11.9545 -11.6236 -11.4113 -11.2818 -10.9758 -10.8821 -10.8665 -10.6333 -10.5887 -10.3588 -10.1317 -9.1630 -8.6252 2.6674 3.1167 3.2270 3.4249 3.6196 3.8129 3.9442 4.1491 4.2416 4.4217 4.6189 4.7874 4.9186 5.1212 5.2261 5.2899 5.4139 5.4602 5.6093 5.7068 5.8560 6.1754 6.2321 6.2552 6.3178 6.4600 6.7836 6.9071 7.0261 7.0546 7.2329 7.3924 7.5432 7.6557 7.7200 7.8870 8.0110 8.2032 8.2935 8.3652 8.5008 8.7121 8.8339 9.0447 9.1256 9.2706 9.4931 9.6463 9.7861 9.9423 10.0794 10.1687 10.4511 10.5543 10.6366 10.7286 10.8936 11.2305 11.2908 11.5358 11.8735 12.0631 12.2918 12.4772 12.5914 12.6185 12.8820 12.9591 13.0677 13.2137 13.3393 13.4810 13.5450 13.5843 13.6807 13.7338 13.9788 14.0021 14.1342 14.1999 14.3626 14.3820 14.4328 14.6384 14.6844 14.7128 14.8500 14.9188 15.0165 15.1268 15.1660 15.2343 15.2740 15.3843 15.4571 15.6582 15.7169 15.7794 15.9098 16.0326 16.2728 16.3038 16.4115 16.6257 16.7415 16.8128 16.8913 17.0360 17.1391 17.4108 17.4866 17.6563 17.9193 18.0006 18.3842 18.6790 18.7648 18.8284 19.2756 19.4015 19.4479 19.6387 19.8202 19.8907 20.1933 20.3486 20.6354 20.8297 21.0738 21.3432 21.4655 21.6731 21.6864 21.9099 22.1257 22.5606 22.7555 22.9269 23.0741 23.4075 23.5672 23.7156 23.9744 24.1074 24.1942 24.3751 24.6091 24.8788 25.0165 25.1084 25.6368 25.8087 25.9528 26.2267 26.2583 26.4038 26.9159 27.0946 27.2183 27.3333 27.4051 27.6572 27.7478 28.1429 28.2657 28.4348 28.5624 28.7580 28.8580 28.9825 29.0261 29.3642 29.6636 29.8364 29.9711 30.2384 30.4895 30.6440 30.7667 31.0200 31.2605 31.4117 31.4859 31.6441 31.8566 32.1296 32.2360 32.3319 32.3845 32.5130 32.6529 32.7674 32.9448 33.0002 33.1631 33.3505 33.4619 33.6829 34.0068 34.1875 34.2742 34.4157 34.4223 34.5062 34.7944 35.0484 35.1793 35.2402 35.4446 35.7200 35.7721 35.9674 36.1803 36.2750 36.3662 36.5529 36.6005 36.7935 37.0756 37.2436 37.2842 37.5512 37.6004 37.7059 37.9558 38.2148 38.3349 38.4564 38.7271 38.7710 39.0960 39.1489 39.6159 39.6506 39.8473 40.1170 40.1920 40.2989 40.5891 40.7678 40.8648 40.9446 41.5054 41.6233 41.7778 41.9015 42.0308 42.1453 42.2037 42.2046 42.4371 42.5919 42.7305 42.9801 43.0299 43.1245 43.2471 43.3405 43.5601 43.8116 43.8552 44.0365 44.2031 44.3841 44.4958 44.6708 44.7208 45.0040 45.1244 45.1546 45.2578 45.4530 45.7111 45.8987 45.9342 46.0326 46.4562 46.6523 46.7975 46.9199 47.0266 47.4784 47.5512 48.0489 48.1568 48.4281 48.5210 48.6002 48.8745 48.9873 49.2346 49.4884 49.6291 50.0724 50.1769 50.3066 50.5288 50.6296 50.8890 51.1489 51.3759 51.5767 51.8413 51.9763 52.3793 52.7254 52.9635 53.1939 53.2689 53.5282 53.9138 54.2887 54.7334 55.3614 55.6887 55.8054 56.5871 57.3023 57.9036 58.6920 59.0348 59.5483 59.8540 59.9575 60.4745 60.6436 60.8151 61.1936 61.3565 61.5601 61.8011 61.9563 62.0698 62.3103 62.5343 63.0008 63.5290 63.8715 64.4648 64.7153 64.9756 64.9977 65.6058 65.8124 66.3655 66.4525 67.0697 67.3300 68.2201 68.4583 68.8027 69.2894 69.7319 70.0030 70.3059 70.8661 71.0586 71.3384 71.5755 71.6509 71.7963 72.1130 72.2460 72.6814 72.8184 72.8894 73.2538 73.3839 73.9775 74.0827 74.3530 74.6123 74.6534 74.8754 75.0487 75.1190 75.5212 75.8241 76.1464 76.2513 76.5701 76.8835 77.0384 77.1459 77.3359 77.5016 77.7379 77.9393 78.2921 78.4312 78.9458 79.1997 79.4215 79.5841 79.8756 80.0315 80.2042 80.4420 80.6251 80.8965 81.0993 81.3080 81.5204 81.6106 81.7281 81.9851 82.0423 82.4536 82.5871 82.6561 82.8244 83.0576 83.2336 83.5962 83.7070 83.8521 84.0958 84.3342 84.3750 84.4337 84.7031 84.8742 85.1227 85.4505 85.5519 85.8082 85.8381 86.0531 86.2297 86.3750 86.5062 86.6865 86.8334 87.0323 87.1088 87.1512 87.2952 87.5586 87.8289 87.8754 88.0077 88.2026 88.2682 88.5340 88.7255 88.7827 88.9365 88.9859 89.1664 89.1901 89.3193 89.4515 89.5187 89.9749 90.0527 90.2819 90.3654 90.5265 90.6892 90.7105 90.9140 91.0009 91.2483 91.3112 91.5269 91.6514 91.8788 91.9375 92.1307 92.4281 92.4321 92.8805 92.9347 93.0743 93.1306 93.4674 93.5490 93.6727 94.0008 94.2539 94.3211 94.5825 94.6755 94.7690 94.8062 94.9412 95.1295 95.2940 95.5042 95.7377 95.7694 96.1371 96.4691 96.7404 96.7916 97.0815 97.1724 97.5117 97.6750 98.0388 98.3875 98.5604 98.7004 98.9299 99.2022 99.3679 99.5743 99.7521 100.0787 100.1763 100.4219 100.6292 100.8870 101.0666 101.1524 101.5358 101.7261 101.8194 101.9084 102.1601 102.3596 102.5976 102.7842 102.9629 103.1166 103.2553 103.6779 103.7592 103.8728 104.0448 104.1854 104.4316 104.4926 104.6617 104.8880 104.9688 105.1414 105.4153 105.4622 105.5975 105.7238 106.2182 106.3393 106.4606 106.5449 106.7840 106.9171 107.2509 107.3408 107.6657 107.8960 107.9650 108.1472 108.4223 108.4947 108.6222 108.8515 109.0142 109.1792 109.3841 109.5436 109.6440 109.6589 109.9308 110.0014 110.2226 110.5665 110.5840 110.7894 110.8393 111.0375 111.1153 111.2199 111.3742 111.5842 111.6870 111.9172 111.9448 112.2234 112.2662 112.4256 112.6760 112.7402 112.9514 113.0934 113.1924 113.4577 113.6201 113.7195 113.8315 114.1881 114.2221 114.4135 114.6758 114.7004 114.8098 114.9902 115.1149 115.2932 115.5241 115.6330 115.9123 116.0556 116.1992 116.3998 116.5506 116.8492 117.0192 117.1422 117.3055 117.3840 117.5305 117.6740 117.9604 117.9666 118.1259 118.2795 118.3457 118.5361 118.7474 119.0215 119.1876 119.4601 119.7251 120.0531 120.0892 120.3664 120.4393 120.5301 120.6900 120.8644 120.9942 121.0857 121.3162 121.7206 121.9523 122.0907 122.1263 122.3857 122.6632 122.7845 122.9887 123.1913 123.3501 123.4138 123.5932 123.8423 123.9034 124.1463 124.6048 124.6815 124.7969 125.0290 125.4057 125.6869 125.9290 125.9534 126.3979 126.6777 126.9285 127.1469 127.3988 127.5021 127.6583 128.0254 128.1290 128.3917 128.7636 129.1304 129.3476 129.4403 129.5736 129.9846 130.1464 130.3429 130.3597 130.6599 130.9088 131.1700 131.2692 131.5547 131.6131 131.8143 131.9740 132.1423 132.4720 132.7335 132.9290 133.4821 133.6206 133.8575 134.1981 134.2968 134.4210 134.6380 134.9072 135.0213 135.4734 135.5466 135.6326 135.9265 136.2066 136.5434 136.6391 136.9106 137.0561 137.2573 137.3845 137.5614 137.7354 138.0784 138.4613 138.5642 138.7619 139.0464 139.3983 139.4351 139.7878 139.9827 140.1575 140.3030 140.4833 140.8814 141.0270 141.1412 141.5246 141.6045 142.3503 142.5293 142.6476 143.1347 143.4524 143.8433 144.1302 144.3391 144.6479 145.0397 145.1784 145.7793 145.8391 146.0450 146.6513 147.2745 147.7188 147.8561 147.9422 148.4597 148.7824 149.0434 149.2250 149.3542 149.5690 149.7210 150.3499 150.4858 150.7158 151.1518 151.6691 151.9970 152.1660 152.2459 152.4548 152.5798 152.8613 153.0899 153.2381 153.4045 153.4938 153.6920 153.8932 154.0783 154.2663 154.3465 154.6260 154.7909 154.9852 155.0315 155.1498 155.3789 155.5690 155.7301 156.0103 156.0632 156.2292 156.6324 156.7106 157.1668 157.3403 157.7068 157.9310 158.0043 158.4318 158.4733 158.7695 158.9617 159.3692 159.4779 159.5287 159.7890 160.1982 160.4706 160.9925 161.1745 161.2768 161.7402 162.1261 162.2953 162.7443 163.0015 163.4037 164.5740 165.1742 165.5145 168.0324 170.0991 171.7483 174.2590 178.3470 180.4925 181.4463 184.5250 186.6775 635.5914 638.0493 638.6206 639.2532 640.9203 641.2622 641.8333 642.1908 643.6790 644.5036 644.9958 645.6544 647.0879 890.7108 891.8797 901.0096 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 -0.384592 -0.315505 -0.325504 -0.066674 -0.171517 -0.149715 -0.155393 -0.156100 -0.103152 -0.156877 -0.106522 -0.108075 -0.134016 -0.052592 -0.269842 0.347146 0.075708 0.019753 0.074359 0.070726 0.067532 0.071527 0.071303 0.075848 0.069777 0.068522 0.052447 0.077541 0.075562 0.073615 0.050458 0.068393 0.077513 0.076705 0.056462 0.062365 0.037754 0.088599 0.074388 0.084673 0.076213 0.141417 0.154297 0.135433 0.180043 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 7.3846 7.3155 7.3255 6.0667 6.1715 6.1497 6.1554 6.1561 6.1032 6.1569 6.1065 6.1081 6.1340 6.0526 6.2698 5.6529 0.9243 0.9802 0.9256 0.9293 0.9325 0.9285 0.9287 0.9242 0.9302 0.9315 0.9476 0.9225 0.9244 0.9264 0.9495 0.9316 0.9225 0.9233 0.9435 0.9376 0.9622 0.9114 0.9256 0.9153 0.9238 0.8586 0.8457 0.8646 0.8200 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 -0.3846 -0.3155 -0.3255 -0.0667 -0.1715 -0.1497 -0.1554 -0.1561 -0.1032 -0.1569 -0.1065 -0.1081 -0.1340 -0.0526 -0.2698 0.3471 0.0757 0.0198 0.0744 0.0707 0.0675 0.0715 0.0713 0.0758 0.0698 0.0685 0.0524 0.0775 0.0756 0.0736 0.0505 0.0684 0.0775 0.0767 0.0565 0.0624 0.0378 0.0886 0.0744 0.0847 0.0762 0.1414 0.1543 0.1354 0.1800 2.9177 3.1276 3.1188 3.8284 3.9256 3.8768 3.8972 3.9511 3.8432 3.8895 3.8213 3.7984 3.8736 3.9658 3.9644 4.1569 1.0122 1.0237 1.0023 1.0111 1.0007 1.0141 1.0103 1.0041 1.0079 1.0096 1.0213 1.0120 1.0055 1.0082 1.0196 1.0137 1.0098 1.0171 1.0437 0.9995 1.0129 1.0047 1.0020 1.0061 1.0014 1.0359 1.0370 1.0310 1.0389 2.9177 3.1276 3.1188 3.8284 3.9256 3.8768 3.8972 3.9511 3.8432 3.8895 3.8213 3.7984 3.8736 3.9658 3.9644 4.1569 1.0122 1.0237 1.0023 1.0111 1.0007 1.0141 1.0103 1.0041 1.0079 1.0096 1.0213 1.0120 1.0055 1.0082 1.0196 1.0137 1.0098 1.0171 1.0437 0.9995 1.0129 1.0047 1.0020 1.0061 1.0014 1.0359 1.0370 1.0310 1.0389 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9508 1.8404 1.0909 0.9808 0.9881 1.1202 0.9857 0.9883 0.9377 0.9080 0.9992 1.0083 0.9256 1.0174 1.0101 0.9399 1.0130 1.0032 0.9283 1.0073 1.0155 0.9469 1.0106 1.0125 0.9142 1.0070 1.0059 0.9043 1.0106 0.9916 0.9174 1.0032 1.0080 0.9340 1.0036 1.0011 0.9433 1.0083 1.0101 1.0012 0.9954 0.9981 0.9989 0.9954 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 -0.022468294 -677.222849808382 2.56208 -3.02236 -0.46028 -9.56466 10.17324 0.60858 2.32814 -2.89240 -0.56426 0.94901 2.41218