Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N 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 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.4878,1.4146,1.3787;-2.052,.1474,.0597;-1.0248,-.1864,-1.158;3.3472,.3667,.1773;-2.2938,-1.3611,.567;2.9534,-1.7537,-.4238;-3.445,.5547,-.7303;4.7305,.091,.4439;-3.8668,1.9347,-.9344;.1926,-.8115,-.9897;4.8911,-.4849,1.8398;5.4665,1.4053,.274;-3.1172,2.6552,-2.0423;1.1987,-.1148,-.4541;2.5637,-.6265,-.2467;.1848,-2.2001,-1.5196;-3.0195,-1.5811,1.7693;5.0977,-.6315,-.2895;-3.7392,2.4618,.0104;-4.9383,1.9186,-1.1411;-3.7292,-.0833,-1.4612;4.3663,-1.4329,1.9458;4.5156,.2084,2.5937;5.9463,-.6659,2.0471;5.1158,2.1529,.9866;5.3398,1.8058,-.7316;6.5332,1.2569,.4424;-2.0566,2.7358,-1.8037;-3.2103,2.1342,-2.9961;-3.5067,3.6649,-2.1757;1.0169,.9075,-.1504;1.1703,-2.6492,-1.5021;-.1927,-2.2001,-2.5438;-.4935,-2.817,-.9274;-2.5401,-1.0854,2.6142;-4.0465,-1.2208,1.6833;-3.0315,-2.6551,1.9387; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1598.5799941997 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 4.605e-05 Time for diagonalization 0.273 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.145 sec Total time needed 0.421 sec 16 15 8 8 8 8 7 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.4878,1.4146,1.3787;-2.052,.1474,.0597;-1.0248,-.1864,-1.158;3.3473,.3667,.1773;-2.2938,-1.3611,.567;2.9534,-1.7537,-.4238;-3.445,.5547,-.7303;4.7305,.091,.4439;-3.8668,1.9347,-.9344;.1926,-.8115,-.9897;4.8911,-.4849,1.8398;5.4665,1.4053,.274;-3.1172,2.6552,-2.0423;1.1987,-.1148,-.454;2.5637,-.6265,-.2467;.1848,-2.2001,-1.5196;-3.0195,-1.5811,1.7693;5.0977,-.6315,-.2895;-3.7392,2.4618,.0104;-4.9383,1.9186,-1.1411;-3.7292,-.0833,-1.4612;4.3663,-1.4329,1.9458;4.5156,.2084,2.5937;5.9463,-.6659,2.0471;5.1158,2.1529,.9866;5.3398,1.8058,-.7316;6.5332,1.2569,.4424;-2.0566,2.7358,-1.8037;-3.2103,2.1342,-2.9961;-3.5067,3.6649,-2.1757;1.0169,.9075,-.1504;1.1703,-2.6492,-1.5021;-.1927,-2.2001,-2.5438;-.4935,-2.817,-.9274;-2.5401,-1.0854,2.6142;-4.0465,-1.2208,1.6833;-3.0315,-2.6551,1.9387; 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 4 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.4878,1.4146,1.3787;-2.052,.1474,.0597;-1.0248,-.1864,-1.158;3.3472,.3667,.1773;-2.2938,-1.3611,.567;2.9534,-1.7537,-.4238;-3.445,.5547,-.7303;4.7305,.091,.4439;-3.8668,1.9347,-.9344;.1926,-.8115,-.9897;4.8911,-.4849,1.8398;5.4665,1.4053,.274;-3.1172,2.6552,-2.0423;1.1987,-.1148,-.4541;2.5637,-.6265,-.2467;.1848,-2.2001,-1.5196;-3.0195,-1.5811,1.7693;5.0977,-.6315,-.2895;-3.7392,2.4618,.0104;-4.9383,1.9186,-1.1411;-3.7292,-.0833,-1.4612;4.3663,-1.4329,1.9458;4.5156,.2084,2.5937;5.9463,-.6659,2.0471;5.1158,2.1529,.9866;5.3398,1.8058,-.7316;6.5332,1.2569,.4424;-2.0566,2.7358,-1.8037;-3.2103,2.1342,-2.9961;-3.5067,3.6649,-2.1757;1.0169,.9075,-.1504;1.1703,-2.6492,-1.5021;-.1927,-2.2001,-2.5438;-.4935,-2.817,-.9274;-2.5401,-1.0854,2.6142;-4.0465,-1.2208,1.6833;-3.0315,-2.6551,1.9387; -1488.51172062 1598.57999420 -3087.09171482 -5222.52494947 2135.43323465 -2972.31150404 1483.79978342 2.00317559 75.000074100758 75.000074100758 150.000148201516 -107.357194281108 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.1340 -2103.0517 -524.5921 -524.4202 -524.2686 -522.5794 -392.9895 -283.0286 -282.0610 -281.2351 -281.2109 -280.7334 -279.6251 -279.4925 -279.4435 -279.3536 -279.2623 -217.7219 -184.3013 -162.0299 -161.8730 -161.8707 -134.0526 -134.0277 -133.9838 -33.2178 -33.0060 -31.8125 -30.6757 -28.4109 -25.2822 -24.7529 -23.8347 -23.0630 -22.7151 -22.2773 -21.9654 -20.8744 -20.3271 -19.4710 -18.1663 -17.9433 -17.5122 -16.9513 -16.4874 -16.1550 -15.8834 -15.7355 -15.3422 -15.2459 -15.0008 -14.8664 -14.6702 -14.3687 -14.0828 -13.8371 -13.7558 -13.4279 -13.1898 -13.0850 -13.0149 -12.9068 -12.6479 -12.3014 -12.2812 -12.1476 -11.6876 -11.5423 -11.2412 -10.6305 -10.2880 -9.9596 -9.5143 -9.1274 -9.0269 1.1109 2.7099 3.3030 3.4142 3.4781 3.7806 3.7887 4.0910 4.1877 4.5070 4.5422 4.6651 4.7455 4.7762 4.9055 5.0059 5.1253 5.3440 5.4000 5.5707 5.6802 5.7041 5.9422 5.9699 6.1145 6.1606 6.2298 6.4390 6.5550 6.5695 6.7613 6.9163 7.0594 7.4371 7.4655 7.5943 7.7830 8.0151 8.1210 8.3213 8.3478 8.3695 8.7004 8.7531 8.8498 9.0337 9.2592 9.3186 9.4789 9.8140 9.8737 10.0227 10.6056 10.7632 10.9023 11.0408 11.1849 11.3703 11.6757 11.7894 11.8593 12.0663 12.1914 12.3333 12.4284 12.6431 12.7592 12.8668 13.2259 13.3149 13.4020 13.4241 13.5301 13.6926 13.7759 13.7805 13.9459 14.0772 14.1804 14.2398 14.2654 14.3912 14.6058 14.6939 14.7568 14.8327 14.8604 14.9390 14.9717 15.0331 15.0958 15.1834 15.4366 15.4965 15.7994 15.8866 16.0260 16.2840 16.4718 16.5197 16.6304 16.9885 17.0131 17.2320 17.5584 17.8615 17.8629 18.1420 18.3967 18.4696 18.5887 18.6890 19.0972 19.2997 19.3864 19.6772 19.8697 19.9335 20.2436 20.4162 20.8263 20.9421 21.0279 21.3067 21.6254 21.7711 22.1623 22.3372 22.5882 22.9598 23.1974 23.5607 23.7397 23.8433 24.0212 24.1704 24.5291 24.6568 24.7995 24.9861 25.2451 25.4290 25.6189 25.9427 26.0371 26.1861 26.2574 26.5075 26.5878 26.7770 27.0554 27.1905 27.4386 27.4956 27.6048 27.7947 27.9438 27.9612 28.1751 28.2575 28.3749 28.4591 28.5074 28.6950 28.7616 29.0762 29.3548 29.4474 29.6386 29.9037 30.0153 30.2607 30.7699 30.8344 30.9776 31.2955 31.3338 31.6408 31.7745 32.0959 32.3445 32.4603 32.5462 32.6022 32.7459 32.7974 32.9396 33.1823 33.3860 33.8355 34.1775 34.2803 34.6128 34.8227 34.8653 35.0693 35.4238 35.5203 35.5579 35.9056 36.1030 36.3890 36.4571 36.9243 37.0771 37.1633 37.4395 37.4580 38.0758 38.5518 38.7920 38.8876 39.1236 39.2042 39.3469 39.6517 39.8291 39.9588 40.1032 40.1624 40.5960 40.7343 40.7922 41.0287 41.1002 41.3127 41.3590 41.5134 41.6172 41.6892 41.8304 41.9814 42.0452 42.2758 42.3994 42.5155 42.7470 42.8426 42.9160 43.1338 43.4711 43.5041 43.6562 43.6949 43.9526 44.0749 44.3120 44.3868 44.4966 44.6768 44.7773 45.1362 45.3093 45.4092 45.4335 45.8301 45.9712 46.1815 46.3680 46.4124 46.6945 46.9761 47.3134 47.5037 47.5585 47.9762 48.0220 48.1013 48.4057 48.6762 49.1007 49.2224 49.6052 49.6888 49.9059 50.2041 50.6766 51.1304 51.3505 51.6096 51.9561 52.5637 52.7185 53.1597 53.6499 53.7725 54.2466 54.7190 55.1491 55.3806 55.8219 55.8928 56.0950 56.2874 56.9977 57.3316 57.4581 57.6552 57.9252 58.0777 58.2821 58.4371 58.8550 59.1442 59.6247 59.8345 59.9671 60.2032 60.7525 61.0884 61.4108 61.5546 61.8520 62.4872 62.7719 62.9841 63.1912 63.2142 63.5828 64.1344 64.2385 64.8231 64.8548 65.6390 65.8798 66.3532 66.9484 67.1888 67.7864 68.2702 68.6288 69.1045 69.2514 69.8309 69.8611 70.1783 70.3473 70.5659 70.9275 71.0513 71.2605 71.7035 71.8347 72.0785 72.2931 72.4217 72.5212 72.9572 73.1478 73.3363 73.6282 74.0111 74.0340 74.4520 74.7509 75.0563 75.5414 75.8451 76.1243 76.3901 76.7677 77.1283 77.2625 77.6098 78.1919 78.4872 78.5987 78.6745 78.9460 79.0937 79.1767 79.3078 79.3741 79.5412 79.7981 80.3531 80.4633 80.5915 80.7313 80.8996 81.0199 81.2423 81.2943 81.4558 81.7654 82.0652 82.1796 82.3915 82.5553 82.8144 82.8815 83.1177 83.3211 83.6525 83.9307 83.9801 84.4505 84.5618 84.6893 85.0273 85.1545 85.2369 85.3762 85.5983 85.7298 86.0332 86.2919 86.3830 86.4893 86.9466 87.1144 87.1823 87.2558 87.5711 87.5865 87.8264 88.0278 88.2940 88.4617 88.5656 88.7247 88.8574 89.1208 89.1794 89.5646 89.7634 89.9499 90.1910 90.6794 90.8862 91.0442 91.2109 91.6078 91.7485 92.3066 92.6195 92.7451 92.8747 92.9915 93.3373 93.6942 93.7981 94.0045 94.1979 94.4066 94.7415 94.9027 95.1272 95.5084 95.8235 96.1877 96.7435 96.7875 96.9979 97.2387 97.3072 97.3874 97.6248 97.6637 97.7999 97.9932 98.1703 98.3845 98.6174 98.7776 99.0559 99.3082 99.6828 99.8867 100.1068 100.3160 100.3934 100.5241 100.8260 100.9595 101.0512 101.2246 101.5216 101.7009 101.9869 102.2061 102.2857 102.4683 102.9039 103.2264 103.2302 103.5027 103.7872 104.2930 104.7916 105.1997 105.3427 105.6325 105.7292 105.8206 106.1208 106.3575 106.6843 107.2451 107.4271 107.6098 107.6898 107.9247 108.2085 108.5580 108.6573 108.9535 109.1822 109.2976 109.6594 109.7276 110.0630 110.2243 110.5689 110.6093 110.7738 111.3298 111.3903 111.5424 111.7400 112.3029 112.3790 112.7265 112.7708 112.9532 113.0807 113.1450 113.3516 113.4754 113.7166 113.8661 114.0732 114.2329 114.3302 114.5663 114.7887 114.8927 115.0854 115.2309 115.3045 115.4816 115.7991 116.1703 116.3501 116.4806 116.8688 117.0918 117.2580 117.4710 118.0535 118.1780 118.7097 118.8105 119.0247 119.3629 119.5553 120.0381 120.3418 120.5655 120.7291 120.8711 121.1171 121.4375 121.9099 122.1672 122.9966 123.1416 123.3106 123.9616 124.7528 124.8311 125.3027 125.5376 125.8183 126.4018 126.5847 126.7300 126.9580 127.5149 127.5990 127.9691 128.3093 128.4884 128.5957 129.1152 130.2304 130.4194 130.6195 131.1636 131.3145 131.8320 132.2419 132.6387 132.7299 132.8707 133.3480 133.6902 133.9404 134.2762 134.4384 134.8295 135.0350 135.8205 136.2591 136.5037 136.6503 137.0842 137.1868 137.6565 137.8377 138.3951 138.7673 139.3188 139.6464 139.7707 140.2991 140.9536 141.4445 141.8063 142.2026 142.4187 142.5631 143.3022 143.6654 143.8661 144.0304 144.1189 144.5674 144.6596 145.0165 145.0390 145.2965 145.5502 145.8803 146.0250 146.2407 146.7881 146.9804 147.2659 147.4451 147.4860 147.8022 147.8235 148.0730 148.4622 148.6193 148.7599 148.8084 149.0511 149.3573 149.4555 149.9396 150.2296 150.5749 151.1433 151.5859 151.6641 152.1139 152.3327 152.4005 152.8051 153.0726 153.2146 153.5717 153.5929 153.8818 154.1910 154.6025 154.9163 155.0462 155.3304 155.6453 155.8773 156.2230 156.7558 156.9611 157.3564 157.4268 157.6773 157.9900 158.4180 158.7596 158.7798 159.0388 160.1142 161.5342 162.1300 162.8814 164.1903 165.6372 166.1399 167.1129 167.6393 168.9125 169.8606 171.4716 172.3216 173.1377 173.1792 174.4555 176.5012 177.4586 178.9151 179.2867 180.2393 180.6574 182.6996 183.2402 184.5693 185.9273 186.2420 186.5642 187.4811 187.7423 187.9040 188.4751 189.4948 190.7205 191.1233 192.6426 193.2787 193.7683 194.6288 196.5224 197.1615 198.5305 199.3065 199.3857 202.7649 205.7864 207.4201 215.2390 226.7326 228.7676 247.6855 247.9802 259.9991 445.3683 522.5510 621.6418 631.7993 636.9276 638.8388 642.2299 642.6754 645.7887 645.9638 647.7073 648.5203 894.4789 1199.1867 1201.8442 1205.7907 1212.8417 -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 S P O O O O N 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 -0.390413 0.669397 -0.343957 -0.270248 -0.332421 -0.406111 -0.266726 0.144061 -0.035928 0.256152 -0.258651 -0.227254 -0.212714 -0.253316 0.436907 -0.242612 -0.124547 0.058435 0.092045 0.081583 0.123126 0.102910 0.084697 0.079201 0.083221 0.090237 0.075119 0.085400 0.066726 0.081368 0.120362 0.118416 0.089262 0.095897 0.111636 0.105662 0.113076 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 S P O O O O N 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 16.3904 14.3306 8.3440 8.2702 8.3324 8.4061 7.2667 5.8559 6.0359 5.7438 6.2587 6.2273 6.2127 6.2533 5.5631 6.2426 6.1245 0.9416 0.9080 0.9184 0.8769 0.8971 0.9153 0.9208 0.9168 0.9098 0.9249 0.9146 0.9333 0.9186 0.8796 0.8816 0.9107 0.9041 0.8884 0.8943 0.8869 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.3904 0.6694 -0.3440 -0.2702 -0.3324 -0.4061 -0.2667 0.1441 -0.0359 0.2562 -0.2587 -0.2273 -0.2127 -0.2533 0.4369 -0.2426 -0.1245 0.0584 0.0920 0.0816 0.1231 0.1029 0.0847 0.0792 0.0832 0.0902 0.0751 0.0854 0.0667 0.0814 0.1204 0.1184 0.0893 0.0959 0.1116 0.1057 0.1131 2.0532 5.4774 2.1148 2.1435 2.1001 2.0913 3.1024 3.8550 3.9165 3.6780 3.9136 3.9252 3.8928 3.9473 4.1914 3.9536 3.8837 1.0249 1.0259 0.9969 1.0464 1.0162 1.0082 1.0089 1.0097 1.0115 1.0078 1.0164 1.0098 1.0126 1.0378 1.0346 1.0043 1.0111 1.0030 0.9933 0.9910 2.0532 5.4774 2.1148 2.1435 2.1001 2.0913 3.1024 3.8550 3.9165 3.6780 3.9136 3.9252 3.8928 3.9473 4.1914 3.9536 3.8837 1.0249 1.0259 0.9969 1.0464 1.0162 1.0082 1.0089 1.0097 1.0115 1.0078 1.0164 1.0098 1.0126 1.0378 1.0346 1.0043 1.0111 1.0030 0.9933 0.9910 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.9042 1.0866 1.1393 1.1816 0.8782 0.8688 1.1745 0.9062 1.9153 0.9087 0.9802 0.9578 0.9603 1.0022 0.9577 0.9933 0.9934 1.7644 0.9588 0.9883 0.9863 0.9869 0.9860 0.9926 0.9888 0.9796 0.9897 0.9907 1.0655 0.9806 0.9883 0.9792 0.9756 0.9752 0.9773 0.9805 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.016002478 -1488.527723097051 8.62324 -9.61099 -0.98775 2.22510 -2.36892 -0.14382 -1.39167 0.91278 -0.47889 1.10710 2.81402