Orca 5.0.4 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 S P O O O O N 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 1 2 3 3 3 3 4 5 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 6 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.924,-.2873,.7047;-2.1263,-.7924,.2693;2.9977,-.0597,-.0874;-.949,-.0342,1.0998;-1.6198,-.4516,-1.2144;1.1736,-1.3365,.0447;-1.8125,-2.3929,.5013;3.8465,-1.2053,-.2722;.9724,1.0496,.1928;-.3375,1.1031,.6755;1.6874,-.2472,.0473;3.8356,-1.6398,-1.7265;5.225,-.7879,.1981;1.5931,2.2496,-.1598;-1.0055,2.3128,.7961;.9277,3.4565,-.0551;-.3734,3.4863,.4262;-2.434,-.7841,-2.3275;3.4778,-2.0216,.3539;4.5018,-2.4923,-1.8621;2.8414,-1.944,-2.0497;4.1844,-.837,-2.3777;5.6213,.0302,-.4049;5.9139,-1.6283,.115;5.2104,-.4696,1.2402;2.6076,2.235,-.5302;-2.016,2.3179,1.1833;1.4254,4.3724,-.3426;-.8995,4.4273,.5175;-.8467,-2.6894,.4898;-2.4018,-2.8846,1.151;-2.517,-1.8663,-2.4457;-1.9515,-.3653,-3.2082;-3.4346,-.3591,-2.2265; 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 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 804 ENuc 1703.1193261004 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 7.062e-06 Time for diagonalization 0.294 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.208 sec Total time needed 0.508 sec 16 15 8 8 8 8 7 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 1 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.924,-.2873,.7047;-2.1263,-.7924,.2693;2.9977,-.0597,-.0874;-.949,-.0342,1.0998;-1.6198,-.4516,-1.2144;1.1736,-1.3365,.0447;-1.8125,-2.3929,.5013;3.8465,-1.2053,-.2722;.9724,1.0496,.1928;-.3375,1.1031,.6755;1.6874,-.2472,.0473;3.8356,-1.6398,-1.7265;5.225,-.7879,.1981;1.5931,2.2496,-.1598;-1.0055,2.3128,.7961;.9277,3.4565,-.0551;-.3734,3.4863,.4262;-2.434,-.7841,-2.3275;3.4778,-2.0216,.3539;4.5018,-2.4923,-1.8621;2.8414,-1.9439,-2.0497;4.1844,-.837,-2.3777;5.6213,.0302,-.4049;5.9139,-1.6283,.115;5.2104,-.4696,1.2402;2.6076,2.235,-.5302;-2.016,2.3179,1.1833;1.4254,4.3724,-.3426;-.8995,4.4273,.5175;-.8467,-2.6894,.4898;-2.4018,-2.8846,1.151;-2.517,-1.8663,-2.4457;-1.9515,-.3653,-3.2082;-3.4346,-.3591,-2.2265; 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 4 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.924,-.2873,.7047;-2.1263,-.7924,.2693;2.9977,-.0597,-.0874;-.949,-.0342,1.0998;-1.6198,-.4516,-1.2144;1.1736,-1.3365,.0447;-1.8125,-2.3929,.5013;3.8465,-1.2053,-.2722;.9724,1.0496,.1928;-.3375,1.1031,.6755;1.6874,-.2472,.0473;3.8356,-1.6398,-1.7265;5.225,-.7879,.1981;1.5931,2.2496,-.1598;-1.0055,2.3128,.7961;.9277,3.4565,-.0551;-.3734,3.4863,.4262;-2.434,-.7841,-2.3275;3.4778,-2.0216,.3539;4.5018,-2.4923,-1.8621;2.8414,-1.944,-2.0497;4.1844,-.837,-2.3777;5.6213,.0302,-.4049;5.9139,-1.6283,.115;5.2104,-.4696,1.2402;2.6076,2.235,-.5302;-2.016,2.3179,1.1833;1.4254,4.3724,-.3426;-.8995,4.4273,.5175;-.8467,-2.6894,.4898;-2.4018,-2.8846,1.151;-2.517,-1.8663,-2.4457;-1.9515,-.3653,-3.2082;-3.4346,-.3591,-2.2265; -1524.22198871 1703.11932610 -3227.34131481 -5479.69429811 2252.35298331 -3043.68688596 1519.46489726 2.00313077 76.000043472056 76.000043472056 152.000086944111 -110.328019712747 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2418.8791 -2102.8960 -524.6418 -524.3516 -524.1768 -523.0051 -392.6215 -283.4367 -281.9140 -281.5540 -281.0492 -280.3519 -280.1714 -280.1598 -279.9275 -279.8957 -279.6417 -279.5778 -217.4649 -184.1355 -161.7720 -161.6167 -161.6147 -133.8962 -133.8610 -133.8126 -33.6503 -32.9187 -31.6591 -31.0580 -27.6121 -26.9431 -25.3118 -24.1990 -23.8823 -22.9280 -22.2785 -22.0642 -21.2985 -20.2386 -19.9651 -18.6778 -18.3064 -17.8210 -17.2425 -17.0009 -16.7300 -16.1963 -16.1365 -15.9397 -15.6504 -15.4209 -15.2028 -15.0466 -14.7872 -14.4352 -14.0681 -13.7662 -13.5810 -13.4775 -13.1199 -12.8786 -12.7305 -12.6215 -12.5461 -12.1056 -11.8763 -11.6664 -11.1319 -10.9676 -10.8473 -10.2083 -9.6707 -9.2274 -8.9069 -8.7967 0.5532 1.5726 2.9391 3.2504 3.5174 3.5581 3.8122 3.8851 4.0961 4.1672 4.2228 4.3518 4.5849 4.7093 4.9281 4.9923 5.2213 5.3305 5.3883 5.5857 5.7650 5.8877 5.9541 6.0703 6.2396 6.2711 6.4521 6.6841 6.7483 6.9652 7.3691 7.5762 7.6958 7.7456 7.9335 8.2029 8.2330 8.3495 8.5542 8.6993 8.8274 8.9216 9.0522 9.3197 9.3883 9.5658 9.6922 9.7719 10.1036 10.3221 10.3688 10.6566 10.7662 10.7802 10.9047 11.1072 11.3208 11.5744 11.7006 11.8403 12.0036 12.1158 12.1801 12.2407 12.4472 12.5804 12.8569 12.9144 13.1581 13.2928 13.3339 13.4894 13.6950 13.7510 13.7747 13.8697 14.0197 14.1018 14.2812 14.4902 14.5336 14.5639 14.6353 14.7317 14.8451 14.9902 15.1029 15.2207 15.2890 15.4191 15.6972 15.7748 15.8427 15.8794 15.9962 16.2003 16.4466 16.5929 16.8913 17.1326 17.2976 17.5592 17.9915 18.2174 18.3480 18.5814 18.6545 18.8221 18.9539 19.1238 19.3890 19.5583 19.8950 20.0780 20.3989 20.4282 20.6409 20.9848 21.1590 21.2142 21.4430 21.7633 21.9300 22.0106 22.1170 22.1671 22.4214 22.7808 22.9274 23.3629 23.4588 23.7005 23.8776 24.0944 24.2222 24.5662 24.7622 24.9558 25.1430 25.2932 25.4097 25.4885 25.6308 26.0458 26.0845 26.3523 26.6079 26.6934 26.7806 27.2485 27.4385 27.5540 27.8091 28.0252 28.1070 28.1977 28.2300 28.3466 28.5492 28.8988 28.9057 29.0941 29.1823 29.4280 29.5408 29.7541 29.8195 30.2352 30.4525 30.6949 30.8918 31.0228 31.2644 31.4493 31.7470 32.0726 32.1702 32.3055 32.4019 32.4411 32.7420 33.1185 33.4180 33.5278 33.8437 33.9876 34.2120 34.3892 34.5486 34.5960 34.9886 35.0316 35.5268 35.6884 35.8425 36.0553 36.3305 36.4954 36.8059 36.9167 37.3061 37.4452 37.7454 38.0761 38.1992 38.5693 38.8006 38.9323 39.1341 39.2297 39.3296 39.5157 39.5683 39.7759 40.0889 40.3578 40.5923 40.6719 40.8037 41.0208 41.2661 41.4919 41.7205 41.7925 41.9181 41.9480 42.0248 42.2053 42.3504 42.5258 42.6371 43.0245 43.1797 43.4518 43.5330 43.5913 43.8252 44.1633 44.2661 44.3240 44.4392 44.7833 44.8340 44.9552 45.3271 45.4475 45.5099 46.0237 46.0992 46.2416 46.4356 46.5621 46.7703 47.0498 47.2572 47.3196 47.6017 47.8161 48.0725 48.2077 48.6014 48.7722 48.8980 49.1422 49.4210 49.4768 49.7577 49.8800 50.0095 50.2187 50.9783 51.1623 51.3619 51.4534 51.6844 52.2438 52.6727 53.0989 53.5874 54.2075 54.6242 54.8990 55.0331 55.2016 55.7004 55.9663 56.0908 56.5055 56.6911 57.0179 57.3408 57.6207 57.8697 58.0571 58.2941 58.5541 58.7281 59.1627 59.2788 59.5859 60.3290 60.4816 60.7064 61.2508 61.3145 61.5818 61.9616 62.3495 62.9637 63.3276 63.5203 63.8813 64.1573 64.3305 64.5969 64.7350 64.9265 65.1061 65.4790 66.0710 66.3756 66.7985 67.1715 67.4159 67.7584 67.9642 68.3156 68.8209 69.1529 69.5219 69.7225 70.0978 70.3673 70.8209 71.1852 71.4274 71.6441 71.9799 72.1490 72.2494 72.6465 72.8277 73.2690 73.8630 73.9736 74.7254 74.9725 75.4287 75.6674 75.8608 76.0833 76.4830 76.5259 76.7635 77.1023 77.4159 77.8914 78.2225 78.3858 78.5611 78.7211 78.8511 78.8895 78.9316 79.2514 79.3784 79.6474 79.8127 80.0151 80.3408 80.4099 80.6102 80.9831 81.1697 81.2951 81.5297 81.9549 82.3626 82.5560 82.8050 83.0001 83.3301 83.5144 83.5604 83.7817 83.9056 83.9717 84.1930 84.4317 84.6479 84.7603 84.9132 85.0979 85.2718 85.5845 85.8524 86.1566 86.3025 86.4489 86.6644 87.0693 87.3960 87.4965 87.8503 88.1282 88.4335 88.4975 88.5915 88.6358 88.7854 88.9767 89.1876 89.5232 89.7417 90.0535 90.2862 90.4086 90.7322 90.7490 91.2632 91.3755 91.7621 92.0172 92.2262 92.2421 92.4142 92.5871 92.8256 93.1081 93.1698 93.2767 93.4372 93.5389 93.6165 93.8138 94.0406 94.4181 94.7808 94.9130 95.0261 95.3555 95.7492 95.9799 96.1466 96.4261 96.7191 96.8520 97.1082 97.1865 97.4180 97.6314 97.8182 97.8760 98.1871 98.2258 98.6370 98.8976 98.9298 99.5245 99.6905 99.8838 100.1765 100.5084 100.7322 100.9687 101.1601 101.4011 101.7521 101.8147 102.0348 102.1458 102.4038 102.8335 103.0208 103.1791 103.8981 103.9482 104.4760 104.5927 104.8201 105.1524 105.4787 105.6153 105.8731 105.9386 106.3507 106.4701 106.7116 106.8703 107.1376 107.2484 107.4809 107.5901 107.7135 107.8917 108.4083 108.7392 109.0399 109.5443 109.6560 109.8147 109.9742 110.4205 110.6324 110.8800 110.9575 111.3095 111.6524 112.0711 112.2982 112.4570 112.5266 112.6179 113.0075 113.2718 113.5133 113.7169 113.8300 113.8788 114.0032 114.2335 114.7377 114.8360 115.1305 115.2667 115.9371 116.0415 116.3188 116.6188 116.6726 116.7865 117.2215 117.4141 117.4892 117.7956 118.2449 118.4028 118.4123 118.7263 119.2406 119.3210 119.6284 119.9441 120.0685 120.2518 120.7081 120.8631 121.3448 121.9391 122.4563 123.1618 123.3484 124.2119 124.4786 124.6175 125.2510 125.5434 125.8567 126.1478 126.3616 126.5612 126.7149 127.0802 127.3876 127.9201 127.9910 128.2487 128.6754 128.8731 129.0347 129.4712 129.8854 130.6785 131.1597 131.5197 131.8259 132.2080 132.4057 132.5526 132.8014 133.1817 133.4155 133.5320 134.1400 134.4556 135.1116 135.6237 136.0668 136.2644 136.7054 136.9997 137.3562 138.7870 138.9675 139.1461 139.4963 139.6092 140.6271 141.4993 142.0254 142.1830 142.4064 142.6135 143.2715 143.7730 143.8357 144.1824 144.8358 144.9502 145.2241 145.2860 145.6305 146.5031 146.6036 146.7597 147.0512 147.2217 147.4183 147.7252 147.7613 148.0549 148.3358 148.5367 148.8152 149.0344 149.5923 149.6463 150.4778 150.7739 151.6536 151.6900 151.9918 152.3715 152.8117 152.9753 153.1684 153.2369 153.4043 153.7722 153.9554 154.4573 154.9101 155.5593 155.6210 156.1351 156.6192 157.0452 157.0971 157.4088 158.3329 158.5507 158.6831 159.7186 160.0936 161.4795 161.9422 163.2714 163.7710 164.1041 165.3449 165.9597 167.5354 168.0534 168.7289 169.3917 170.4415 171.7567 172.1537 172.9142 173.9190 175.1636 175.9830 176.9975 177.1746 177.6081 179.1202 180.6696 180.8567 182.3197 183.3552 184.5889 185.2600 185.9275 186.2591 186.8965 187.2877 187.8918 188.3249 188.6679 189.5192 190.4779 191.2584 192.8679 193.7407 193.7770 195.6553 196.7403 198.3520 198.6319 199.8617 200.1104 202.9217 206.1661 207.1265 214.5577 226.7849 229.0386 247.0337 247.4967 260.0808 445.1064 522.6383 618.0926 631.2652 632.4667 634.1793 634.9070 636.1995 643.1357 643.2941 645.5704 648.2230 657.5580 888.6533 1199.7970 1202.2220 1207.2114 1213.0401 -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 S P O O O O N 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 -0.399281 0.633161 -0.278090 -0.331024 -0.294382 -0.422787 -0.330538 0.133058 -0.022541 0.175535 0.506273 -0.257906 -0.226465 -0.171930 -0.119634 -0.126067 -0.108590 -0.121904 0.063203 0.084212 0.102493 0.083084 0.081220 0.080355 0.094177 0.124219 0.129379 0.126353 0.131085 0.178112 0.161267 0.106343 0.109481 0.108132 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 S P O O O O N 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 16.3993 14.3668 8.2781 8.3310 8.2944 8.4228 7.3305 5.8669 6.0225 5.8245 5.4937 6.2579 6.2265 6.1719 6.1196 6.1261 6.1086 6.1219 0.9368 0.9158 0.8975 0.9169 0.9188 0.9196 0.9058 0.8758 0.8706 0.8736 0.8689 0.8219 0.8387 0.8937 0.8905 0.8919 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 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 -0.3993 0.6332 -0.2781 -0.3310 -0.2944 -0.4228 -0.3305 0.1331 -0.0225 0.1755 0.5063 -0.2579 -0.2265 -0.1719 -0.1196 -0.1261 -0.1086 -0.1219 0.0632 0.0842 0.1025 0.0831 0.0812 0.0804 0.0942 0.1242 0.1294 0.1264 0.1311 0.1781 0.1613 0.1063 0.1095 0.1081 2.0748 5.4955 2.1369 2.1164 2.0666 2.0622 3.1246 3.8515 3.6862 3.9951 4.0638 3.9157 3.9277 4.0452 4.0130 3.9451 3.9751 3.8753 1.0239 1.0088 1.0171 1.0084 1.0085 1.0083 1.0110 1.0287 1.0218 1.0019 0.9984 1.0322 1.0313 0.9940 0.9905 1.0059 2.0748 5.4955 2.1369 2.1164 2.0666 2.0622 3.1246 3.8515 3.6862 3.9951 4.0638 3.9157 3.9277 4.0452 4.0130 3.9451 3.9751 3.8753 1.0239 1.0088 1.0171 1.0084 1.0085 1.0083 1.0110 1.0287 1.0218 1.0019 0.9984 1.0322 1.0313 0.9940 0.9905 1.0059 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.9850 1.0667 1.1110 1.1854 0.8578 1.1991 0.9405 0.9105 1.8811 0.9560 0.9733 0.9586 0.9650 1.0010 1.3812 0.9480 1.3715 1.4638 0.9872 0.9890 0.9851 0.9849 0.9884 0.9928 1.4762 0.9671 1.4466 0.9542 1.4105 0.9792 0.9701 0.9787 0.9813 0.9726 0 1 1 3 1 4 1 6 2 7 2 10 3 9 4 17 5 10 6 29 6 30 7 11 7 12 7 18 8 9 8 10 8 13 9 14 11 19 11 20 11 21 12 22 12 23 12 24 13 15 13 25 14 16 14 26 15 16 15 27 16 28 17 31 17 32 17 33 -0.016063548 -1524.238052253227 22.50520 -20.82055 1.68465 -3.55591 3.41496 -0.14095 -9.94013 9.23652 -0.70361 1.83111 4.65432