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:.0946,2.01,-.5916;-.8281,3.3317,1.1721;1.3475,2.6115,1.2375;-1.1332,-1.7866,.9691;-.1833,-2.981,.9843;-2.2713,-1.9082,-.0384;.5427,-3.2459,-.3354;-3.2693,-.7511,.0164;1.2982,-2.0506,-.913;-2.6447,.6359,-.1278;2.3669,-1.4736,.0063;-1.8978,.8547,-1.4377;3.1349,-.3234,-.6335;-1.0465,2.1233,-1.4562;4.2217,.2379,.2734;.163,2.6173,.5225;-.5623,-.8732,.7749;-1.5582,-1.6615,1.9709;-.7393,-3.8819,1.2632;.5527,-2.8329,1.7798;-2.8106,-2.8444,.1392;-1.8652,-1.9941,-1.05;-.1726,-3.603,-1.0817;1.2436,-4.0729,-.1838;-4.0244,-.8964,-.7627;-3.8082,-.7917,.9681;1.7675,-2.3585,-1.8528;.5982,-1.2532,-1.1814;-3.4363,1.3882,-.0375;-1.9714,.8117,.7142;3.0648,-2.2657,.302;1.907,-1.1153,.9336;-2.6122,.8873,-2.2664;-1.2295,.0148,-1.6419;2.4249,.4618,-.912;3.5888,-.6636,-1.5693;-.6791,2.2725,-2.4754;-1.6935,2.9943,-1.253;4.7344,1.0841,-.1851;3.8141,.5779,1.2291;4.9753,-.5168,.5044;-.517,4.1656,1.6421;-1.6811,3.4685,.6582;1.2462,2.4527,2.2274;2.0391,2.0103,.8188; 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 1220.6791809981 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 3.460e-05 Time for diagonalization 0.242 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 sec Total time needed 0.395 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:.0946,2.01,-.5916;-.8281,3.3317,1.1721;1.3475,2.6115,1.2375;-1.1332,-1.7866,.9691;-.1833,-2.981,.9843;-2.2713,-1.9082,-.0384;.5427,-3.2459,-.3354;-3.2693,-.7511,.0164;1.2982,-2.0506,-.913;-2.6447,.6359,-.1278;2.3669,-1.4736,.0063;-1.8978,.8547,-1.4377;3.1349,-.3234,-.6335;-1.0465,2.1233,-1.4562;4.2217,.2379,.2734;.163,2.6173,.5225;-.5623,-.8732,.7749;-1.5582,-1.6615,1.9709;-.7393,-3.8819,1.2632;.5527,-2.8329,1.7798;-2.8106,-2.8444,.1392;-1.8652,-1.9941,-1.05;-.1726,-3.603,-1.0817;1.2436,-4.0729,-.1838;-4.0244,-.8964,-.7627;-3.8082,-.7917,.9681;1.7675,-2.3585,-1.8528;.5982,-1.2532,-1.1814;-3.4363,1.3882,-.0375;-1.9714,.8117,.7142;3.0648,-2.2657,.302;1.907,-1.1153,.9336;-2.6122,.8873,-2.2664;-1.2295,.0148,-1.6419;2.4249,.4618,-.912;3.5888,-.6636,-1.5693;-.6791,2.2725,-2.4754;-1.6935,2.9943,-1.253;4.7344,1.0841,-.1851;3.8141,.5779,1.2291;4.9753,-.5168,.5044;-.517,4.1656,1.6421;-1.6811,3.4685,.6582;1.2462,2.4527,2.2274;2.0391,2.0103,.8188; 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:.0946,2.01,-.5916;-.8281,3.3317,1.1721;1.3475,2.6115,1.2375;-1.1332,-1.7866,.9691;-.1833,-2.981,.9843;-2.2713,-1.9082,-.0384;.5427,-3.2459,-.3354;-3.2693,-.7511,.0164;1.2982,-2.0506,-.913;-2.6447,.6359,-.1278;2.3669,-1.4736,.0063;-1.8978,.8547,-1.4377;3.1349,-.3234,-.6335;-1.0465,2.1233,-1.4562;4.2217,.2379,.2734;.163,2.6173,.5225;-.5623,-.8732,.7749;-1.5582,-1.6615,1.9709;-.7393,-3.8819,1.2632;.5527,-2.8329,1.7798;-2.8106,-2.8444,.1392;-1.8652,-1.9941,-1.05;-.1726,-3.603,-1.0817;1.2436,-4.0729,-.1838;-4.0244,-.8964,-.7627;-3.8082,-.7917,.9681;1.7675,-2.3585,-1.8528;.5982,-1.2532,-1.1814;-3.4363,1.3882,-.0375;-1.9714,.8117,.7142;3.0648,-2.2657,.302;1.907,-1.1153,.9336;-2.6122,.8873,-2.2664;-1.2295,.0148,-1.6419;2.4249,.4618,-.912;3.5888,-.6636,-1.5693;-.6791,2.2725,-2.4754;-1.6935,2.9943,-1.253;4.7344,1.0841,-.1851;3.8141,.5779,1.2291;4.9753,-.5168,.5044;-.517,4.1656,1.6421;-1.6811,3.4685,.6582;1.2462,2.4527,2.2274;2.0391,2.0103,.8188; -677.20187417 1220.67918100 -1897.88105517 -3339.39832865 1441.51727348 -1351.02083584 673.81896167 2.00502051 63.999945545470 63.999945545470 127.999891090940 -69.488399261475 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 -392.7396 -392.4315 -391.1559 -282.1581 -279.9783 -279.2174 -279.1772 -279.1693 -279.1395 -279.1282 -279.1214 -279.1135 -279.0920 -279.0895 -279.0857 -279.0458 -29.8610 -26.8896 -26.7608 -25.3386 -24.8653 -24.2309 -23.4399 -22.6311 -21.6711 -20.9019 -19.9766 -19.4274 -18.8474 -18.5788 -18.0868 -17.4693 -17.2849 -17.1184 -15.8964 -15.5759 -15.2755 -15.1519 -15.0368 -14.5749 -14.5032 -14.3112 -13.9498 -13.8551 -13.4837 -13.3377 -13.0704 -12.8022 -12.5180 -12.2547 -12.0264 -11.9464 -11.6670 -11.4921 -11.2054 -11.0144 -10.9342 -10.8756 -10.6392 -10.5996 -10.4174 -10.1317 -9.1558 -8.6178 2.6365 3.0969 3.2049 3.4498 3.6593 3.8310 3.8933 4.1282 4.2346 4.4027 4.6291 4.8817 5.0087 5.1671 5.2014 5.2666 5.3872 5.5231 5.5328 5.7375 5.9469 6.0194 6.1085 6.2495 6.2569 6.4270 6.5740 6.6901 6.9453 7.0944 7.1842 7.2683 7.6518 7.7380 7.8318 7.8881 7.9993 8.1767 8.2622 8.4035 8.5562 8.6450 8.8292 9.0667 9.2567 9.3542 9.5564 9.7449 9.8915 10.0230 10.0424 10.2892 10.3965 10.4702 10.6702 10.8687 11.0048 11.1169 11.2243 11.4739 11.5893 12.0447 12.2810 12.5679 12.5751 12.7456 12.8900 13.0058 13.0935 13.2163 13.3144 13.4140 13.5860 13.7180 13.7869 13.9074 13.9506 14.0821 14.2026 14.2597 14.3515 14.4209 14.4542 14.6165 14.6572 14.7132 14.8259 14.9735 14.9891 15.0837 15.1390 15.2028 15.2763 15.4107 15.5351 15.6181 15.7797 15.8010 15.8930 16.0196 16.0807 16.2679 16.3690 16.5556 16.6020 16.8154 16.8498 17.1542 17.1780 17.2881 17.5893 17.8058 17.9670 18.1427 18.2156 18.6139 18.6973 18.7997 19.2185 19.3348 19.4295 19.6187 19.7881 19.9254 20.0288 20.1973 20.5559 20.9015 21.1344 21.3332 21.5509 21.8336 21.9648 22.2031 22.3705 22.5764 22.6902 22.9820 23.0545 23.4247 23.4890 23.6637 23.7327 24.0413 24.1427 24.2313 24.5191 24.8006 24.8923 25.1553 25.3856 25.8773 25.9909 26.1675 26.2345 26.3329 26.7061 26.9684 27.1119 27.1578 27.4255 27.4810 27.8210 27.8639 28.0035 28.3143 28.5084 28.6112 28.7052 29.0128 29.2110 29.3230 29.6321 29.6972 29.7595 30.1095 30.2478 30.5534 30.7958 31.0721 31.1716 31.4227 31.5426 31.5817 31.8933 31.9335 32.0236 32.1479 32.2883 32.4655 32.5325 32.6811 32.9312 33.0021 33.1539 33.2762 33.5247 33.9240 33.9906 34.1040 34.2735 34.4211 34.4578 34.5801 34.9593 35.1474 35.2475 35.3835 35.4194 35.6128 35.8434 35.9405 35.9515 36.0713 36.3502 36.4466 36.5223 36.6549 37.0166 37.1227 37.2815 37.5261 37.6380 37.8969 37.9550 38.0662 38.3777 38.5160 38.6342 38.7903 39.0248 39.0966 39.2461 39.6381 39.7705 40.0191 40.2437 40.4852 40.5128 40.7189 40.8077 40.9383 41.1661 41.3169 41.4420 41.7439 41.8595 41.9934 42.2211 42.2672 42.4298 42.5882 42.6792 42.8237 42.9346 43.2023 43.3129 43.4220 43.4968 43.7077 43.9101 43.9479 44.1652 44.2403 44.3286 44.4203 44.5139 44.8661 44.9460 45.1138 45.2553 45.3769 45.5342 45.7106 45.9531 46.0349 46.1297 46.2718 46.6410 46.8362 47.1112 47.2217 47.4124 47.8244 47.9404 48.2081 48.3038 48.4666 48.9617 49.2031 49.3838 49.6045 49.9086 49.9683 50.1311 50.4500 50.5673 50.7686 51.0419 51.2492 51.3701 51.6235 51.9050 52.0763 52.3856 52.5926 52.9678 53.2135 53.2891 53.6418 54.0293 54.2788 54.4769 55.3867 55.6101 55.7775 56.5355 57.4308 58.1053 58.4186 58.7606 59.2501 59.7966 60.0454 60.2630 60.4900 60.5807 61.1004 61.1201 61.2469 61.6288 61.6703 61.9268 62.2767 62.7935 62.8822 63.4780 63.8878 64.0852 64.5551 64.7422 64.9230 65.2829 65.6606 66.2540 66.4975 67.0284 67.2444 68.1840 68.4705 68.7112 69.2772 69.5818 69.9553 70.0679 70.7353 71.0841 71.1906 71.4937 71.7976 72.0530 72.2436 72.3753 72.6586 72.7069 72.8417 73.3374 73.5923 73.9175 74.0787 74.2994 74.5336 74.7201 74.8624 75.1882 75.2637 75.6847 76.1587 76.2288 76.3071 76.4680 76.7785 76.9708 77.2828 77.3429 77.4882 77.6955 77.9923 78.1589 78.4791 79.0998 79.2054 79.4316 79.6276 79.9411 80.0329 80.1649 80.5348 80.7183 80.9163 81.0526 81.3251 81.4509 81.5475 81.5969 81.8726 82.0796 82.3064 82.5572 82.6912 82.8210 82.9823 83.3804 83.4443 83.6512 83.9438 84.0356 84.0842 84.3160 84.6467 84.6731 84.8190 84.9784 85.1441 85.2908 85.5524 85.8889 85.9465 86.2309 86.3744 86.4703 86.5676 86.6915 87.0143 87.0326 87.1310 87.3443 87.5290 87.6184 87.7507 88.1559 88.1806 88.4001 88.4735 88.5541 88.6368 88.7975 89.0483 89.2428 89.3069 89.5442 89.6001 89.7343 89.9032 90.0302 90.1320 90.3521 90.4046 90.6225 90.7804 91.0060 91.0222 91.2657 91.2934 91.4156 91.4723 91.7630 91.8938 92.0742 92.2279 92.4016 92.6120 92.7752 92.9915 93.1126 93.2747 93.4576 93.7397 93.8250 93.8907 94.0467 94.3903 94.4480 94.6399 94.7080 94.9154 94.9582 95.0596 95.1759 95.3470 95.8255 96.0653 96.4115 96.6543 96.7312 96.8785 97.1040 97.3001 97.6154 98.0226 98.2673 98.4533 98.6206 98.9974 99.2516 99.4895 99.6967 99.7841 100.0486 100.1563 100.3909 100.5393 100.8143 100.9080 101.0929 101.2402 101.6219 101.6920 101.8997 102.1581 102.2763 102.4397 102.7051 102.7792 103.0364 103.0990 103.5360 103.8236 103.9418 103.9917 104.2030 104.2779 104.5039 104.6976 104.8051 104.8786 105.1396 105.2656 105.4206 105.5710 105.7258 106.2234 106.3920 106.4290 106.5830 106.8235 106.9907 107.4495 107.4936 107.6744 107.9495 108.1781 108.3063 108.3835 108.4502 108.7175 108.9078 108.9799 109.2764 109.4824 109.6076 109.7092 109.8875 110.0751 110.2622 110.3475 110.5487 110.5972 110.7021 111.0014 111.0280 111.2483 111.5284 111.6825 111.7618 111.8437 111.9074 112.0424 112.1538 112.3990 112.6659 112.6940 112.8821 113.1062 113.1381 113.2560 113.3029 113.5789 113.7556 113.8278 113.9304 114.1278 114.3558 114.5262 114.5398 114.6940 114.8457 115.0067 115.0996 115.2156 115.3471 115.5791 115.7129 116.1278 116.2236 116.4973 116.6704 116.8951 117.1282 117.3358 117.4637 117.6279 117.7538 117.8695 117.9956 118.1388 118.4004 118.6208 118.8736 118.9580 119.0298 119.2120 119.2847 119.5933 119.8824 119.9230 120.2384 120.3614 120.4254 120.4864 120.7382 120.8666 121.0967 121.1209 121.2546 121.6889 121.9901 122.0592 122.2944 122.4830 122.6004 122.8390 122.9473 123.2062 123.3713 123.5222 123.6330 123.7824 124.0098 124.2660 124.6108 124.7707 124.8865 125.2313 125.3830 125.7552 126.1644 126.2883 126.4472 126.7567 127.0698 127.1462 127.3386 127.3810 127.6588 128.2265 128.4676 128.5821 128.9145 129.2627 129.5409 129.6229 129.8273 130.0473 130.5107 130.6406 130.6619 130.7628 131.1931 131.3335 131.4746 131.7507 131.8820 131.9900 132.2597 132.5987 132.9757 133.1481 133.3831 133.5882 133.8944 134.0252 134.2247 134.3913 134.4367 134.7540 134.9466 135.2421 135.5409 135.6888 136.1081 136.4957 136.6586 136.8037 136.8838 137.1759 137.4072 137.5434 137.8532 137.9391 138.1236 138.3637 138.6049 138.7729 138.9888 139.1712 139.3761 139.9128 139.9482 140.0876 140.1715 140.4264 140.7173 140.9592 141.0639 141.2419 141.5051 142.1873 142.4957 142.6732 143.2248 143.4603 143.7832 144.0635 144.4722 144.7745 145.0385 145.3988 145.7468 146.0308 146.5419 146.8487 147.1826 147.5719 147.6634 147.9420 148.4379 148.6008 149.0423 149.2806 149.4501 149.7566 150.1724 150.3038 150.4043 150.5254 150.8409 151.7188 151.9933 152.2511 152.4353 152.5769 152.6523 152.9221 153.0587 153.2201 153.3772 153.4796 153.7410 153.8577 154.0167 154.1156 154.4498 154.6564 154.8101 155.0736 155.1954 155.2487 155.3529 155.6916 155.7145 155.7926 156.1621 156.2622 156.5203 156.8887 156.9579 157.1290 157.5213 158.0258 158.0989 158.3165 158.4112 158.7007 158.9149 159.1609 159.5454 159.6252 159.8850 160.2895 160.4394 160.9276 161.1206 161.1413 161.7926 162.0603 162.2207 162.6315 163.0239 163.3118 164.2413 165.3698 165.4714 168.0921 170.1680 171.7493 174.5280 178.3909 180.5236 181.5859 184.6436 186.7432 635.5093 637.4559 638.5134 639.2386 640.3991 641.2888 641.3765 642.2391 643.5190 644.4887 645.0654 645.7665 646.4821 890.7031 891.7570 900.9752 -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 -0.384324 -0.316837 -0.329431 -0.078700 -0.168145 -0.147559 -0.152326 -0.156634 -0.086246 -0.157912 -0.114877 -0.110436 -0.126777 -0.052819 -0.264976 0.347900 0.027442 0.076105 0.070520 0.074845 0.071720 0.067403 0.075243 0.070599 0.068983 0.069778 0.071177 0.045842 0.071460 0.080517 0.063996 0.043839 0.076459 0.078257 0.062758 0.063423 0.089695 0.037835 0.097722 0.049626 0.082270 0.142180 0.153532 0.136006 0.180868 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 7.3843 7.3168 7.3294 6.0787 6.1681 6.1476 6.1523 6.1566 6.0862 6.1579 6.1149 6.1104 6.1268 6.0528 6.2650 5.6521 0.9726 0.9239 0.9295 0.9252 0.9283 0.9326 0.9248 0.9294 0.9310 0.9302 0.9288 0.9542 0.9285 0.9195 0.9360 0.9562 0.9235 0.9217 0.9372 0.9366 0.9103 0.9622 0.9023 0.9504 0.9177 0.8578 0.8465 0.8640 0.8191 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 -0.3843 -0.3168 -0.3294 -0.0787 -0.1681 -0.1476 -0.1523 -0.1566 -0.0862 -0.1579 -0.1149 -0.1104 -0.1268 -0.0528 -0.2650 0.3479 0.0274 0.0761 0.0705 0.0748 0.0717 0.0674 0.0752 0.0706 0.0690 0.0698 0.0712 0.0458 0.0715 0.0805 0.0640 0.0438 0.0765 0.0783 0.0628 0.0634 0.0897 0.0378 0.0977 0.0496 0.0823 0.1422 0.1535 0.1360 0.1809 2.9250 3.1265 3.1123 3.8387 3.9220 3.8731 3.8918 3.9498 3.8687 3.8892 3.8429 3.8009 3.8619 3.9623 3.9256 4.1588 1.0178 1.0118 1.0112 1.0021 1.0142 1.0013 1.0050 1.0102 1.0096 1.0083 1.0138 1.0233 1.0091 1.0020 1.0139 1.0107 1.0178 1.0082 1.0418 1.0126 1.0046 1.0131 1.0039 1.0080 1.0036 1.0354 1.0377 1.0305 1.0417 2.9250 3.1265 3.1123 3.8387 3.9220 3.8731 3.8918 3.9498 3.8687 3.8892 3.8429 3.8009 3.8619 3.9623 3.9256 4.1588 1.0178 1.0118 1.0112 1.0021 1.0142 1.0013 1.0050 1.0102 1.0096 1.0083 1.0138 1.0233 1.0091 1.0020 1.0139 1.0107 1.0178 1.0082 1.0418 1.0126 1.0046 1.0131 1.0039 1.0080 1.0036 1.0354 1.0377 1.0305 1.0417 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9513 1.8477 1.0922 0.9807 0.9884 1.1176 0.9845 0.9893 0.9390 0.9093 1.0096 0.9989 0.9236 1.0091 1.0166 0.9371 1.0029 1.0132 0.9303 1.0143 1.0077 0.9474 1.0134 1.0119 0.9265 1.0071 1.0132 0.9072 0.9924 1.0065 0.9282 1.0036 0.9961 0.9329 1.0024 1.0024 0.9346 1.0150 0.9972 0.9954 1.0025 1.0036 0.9945 0.9923 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 -0.022336597 -677.224210767344 2.12902 -2.50127 -0.37225 -9.10217 9.67678 0.57462 -0.34881 0.91260 0.56378 0.88691 2.25434