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:-3.9332,-.1709,.3477;-2.1112,-.7624,.2802;2.8214,-.1349,-.4196;-1.0434,.0859,1.1674;-1.3815,-.6495,-1.1449;1.168,-1.3112,.5032;-1.8868,-2.3164,.7831;3.6323,-1.3089,-.5927;.934,1.0634,.2275;-.3747,1.1774,.7084;1.6176,-.2568,.1352;4.5751,-1.0039,-1.7394;4.3706,-1.6322,.6935;1.5879,2.2323,-.1696;-1.0067,2.4104,.7733;.9642,3.4639,-.1019;-.3373,3.5516,.3696;-2.0602,-1.0757,-2.3159;2.9863,-2.1478,-.8627;4.0291,-.7667,-2.6522;5.2312,-.165,-1.5033;5.2033,-1.871,-1.9427;3.6836,-1.8613,1.5064;5.0073,-.8004,.9985;5.0088,-2.5037,.5445;2.6004,2.1754,-.5405;-2.0213,2.458,1.1458;1.4935,4.3531,-.416;-.8353,4.5106,.4233;-2.5799,-2.6956,1.4056;-.9393,-2.612,.9728;-2.9971,-.5329,-2.4478;-2.2717,-2.1462,-2.2835;-1.4,-.8693,-3.155; 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 1709.0704259133 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 7.161e-06 Time for diagonalization 0.286 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.506 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:-3.9332,-.1709,.3477;-2.1112,-.7624,.2802;2.8214,-.1349,-.4196;-1.0434,.0859,1.1674;-1.3815,-.6495,-1.1449;1.168,-1.3112,.5032;-1.8868,-2.3164,.7831;3.6323,-1.3089,-.5927;.934,1.0634,.2275;-.3747,1.1774,.7084;1.6176,-.2568,.1352;4.5751,-1.0039,-1.7394;4.3706,-1.6322,.6935;1.5879,2.2323,-.1696;-1.0067,2.4104,.7733;.9642,3.4639,-.1019;-.3373,3.5516,.3696;-2.0602,-1.0757,-2.3159;2.9863,-2.1478,-.8627;4.0291,-.7667,-2.6522;5.2312,-.165,-1.5033;5.2033,-1.871,-1.9427;3.6836,-1.8613,1.5064;5.0073,-.8004,.9985;5.0088,-2.5037,.5445;2.6004,2.1754,-.5405;-2.0213,2.458,1.1458;1.4935,4.3531,-.416;-.8353,4.5106,.4233;-2.5799,-2.6956,1.4056;-.9393,-2.612,.9728;-2.9971,-.5329,-2.4478;-2.2717,-2.1462,-2.2835;-1.4,-.8693,-3.155; 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:-3.9332,-.1709,.3477;-2.1112,-.7624,.2802;2.8214,-.1349,-.4196;-1.0434,.0859,1.1674;-1.3815,-.6495,-1.1449;1.168,-1.3112,.5032;-1.8868,-2.3164,.7831;3.6323,-1.3089,-.5927;.934,1.0634,.2275;-.3747,1.1774,.7084;1.6176,-.2568,.1352;4.5751,-1.0039,-1.7394;4.3706,-1.6322,.6935;1.5879,2.2323,-.1696;-1.0067,2.4104,.7733;.9642,3.4639,-.1019;-.3373,3.5516,.3696;-2.0602,-1.0757,-2.3159;2.9863,-2.1478,-.8627;4.0291,-.7667,-2.6522;5.2312,-.165,-1.5033;5.2033,-1.871,-1.9427;3.6836,-1.8613,1.5064;5.0073,-.8004,.9985;5.0088,-2.5037,.5445;2.6004,2.1754,-.5405;-2.0213,2.458,1.1458;1.4935,4.3531,-.416;-.8353,4.5106,.4233;-2.5799,-2.6956,1.4056;-.9393,-2.612,.9728;-2.9971,-.5329,-2.4478;-2.2717,-2.1462,-2.2835;-1.4,-.8693,-3.155; -1524.22154490 1709.07042591 -3233.29197081 -5491.60059263 2258.30862181 -3043.68209689 1519.46055199 2.00313334 75.999994969457 75.999994969457 151.999989938914 -110.327264246305 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 -2418.8972 -2102.9070 -524.6093 -524.3553 -524.1939 -522.9629 -392.6395 -283.4187 -281.9198 -281.5422 -281.0645 -280.3682 -280.1631 -280.1580 -279.9282 -279.9004 -279.6438 -279.5526 -217.4830 -184.1472 -161.7900 -161.6348 -161.6330 -133.9071 -133.8729 -133.8247 -33.6221 -32.9190 -31.6716 -31.0294 -27.6267 -26.9393 -25.3000 -24.1840 -23.8880 -22.9342 -22.2622 -22.0901 -21.2950 -20.2016 -19.9929 -18.6794 -18.2932 -17.8159 -17.2290 -17.0045 -16.7116 -16.2006 -16.1786 -15.8309 -15.6252 -15.5048 -15.2127 -15.0276 -14.7563 -14.4743 -14.1425 -13.7564 -13.5310 -13.4265 -13.1260 -12.8502 -12.7475 -12.6088 -12.5354 -12.1305 -11.8431 -11.6821 -11.1297 -10.9442 -10.8488 -10.1660 -9.6758 -9.2647 -8.9277 -8.8040 0.5119 1.5810 2.9323 3.2464 3.5176 3.6088 3.7897 3.8716 4.0500 4.1681 4.2717 4.3484 4.5909 4.7133 4.9501 5.0410 5.2030 5.3425 5.4012 5.6402 5.7067 5.8576 5.8662 6.0219 6.1816 6.2720 6.4994 6.6132 6.8647 7.0010 7.3611 7.5701 7.6514 7.8268 7.9341 8.0149 8.4094 8.5021 8.5438 8.6141 8.8061 8.8659 9.1597 9.2604 9.3680 9.5365 9.6796 9.8531 10.0682 10.2755 10.5657 10.6456 10.7113 10.8525 11.0476 11.0896 11.3357 11.5292 11.6375 11.7859 11.8269 12.0314 12.1052 12.3141 12.3910 12.6526 12.7695 13.0147 13.1912 13.3226 13.4499 13.5836 13.6587 13.7195 13.8114 13.8944 14.0778 14.2306 14.2469 14.3197 14.5205 14.5937 14.7001 14.7309 14.8550 15.0089 15.0640 15.1283 15.2869 15.5690 15.6576 15.7111 15.8150 15.9018 15.9972 16.1748 16.4910 16.5286 16.9301 17.1054 17.3000 17.5339 17.9723 18.1521 18.3768 18.5400 18.6778 18.8753 19.0128 19.3356 19.4627 19.8294 19.9233 20.1117 20.2148 20.3953 20.5898 20.9881 21.1350 21.3195 21.3685 21.7619 21.9423 22.0628 22.2573 22.3185 22.7617 22.8800 23.0554 23.1628 23.5057 23.7607 23.7726 23.9149 24.0315 24.4138 24.7351 24.9157 25.1834 25.6357 25.6929 25.7181 25.9769 26.1019 26.2765 26.3864 26.5569 26.8085 26.9481 27.0380 27.4835 27.4973 27.6975 28.0023 28.0135 28.1656 28.2389 28.6035 28.7330 28.8909 29.0140 29.1741 29.2535 29.3305 29.4386 29.7745 29.8968 30.2181 30.3543 30.5546 30.7917 30.9437 31.3348 31.5143 31.7961 31.9310 32.0868 32.2749 32.4385 32.7360 32.8530 33.0580 33.2669 33.4444 33.7666 33.9452 34.0927 34.4435 34.5655 34.7036 34.9197 35.1391 35.3857 35.6865 35.9706 36.2003 36.4043 36.5238 36.6568 36.9883 37.1126 37.5665 37.7006 37.8504 38.2731 38.5951 38.7269 38.9274 39.0928 39.3378 39.3552 39.6473 39.8185 39.9011 40.1605 40.3628 40.4357 40.6800 40.8193 40.9768 41.2795 41.5061 41.7290 41.8822 41.9366 41.9511 42.1008 42.3920 42.4772 42.5887 42.6842 42.8558 43.1713 43.2924 43.4807 43.6084 43.8794 44.0912 44.2275 44.3813 44.5560 44.5968 44.8484 45.0525 45.4541 45.5056 45.6539 45.8883 45.9509 46.0697 46.3383 46.5352 46.6923 46.9095 47.2281 47.5012 47.6438 47.9746 48.0795 48.1612 48.4412 48.6642 48.9661 49.2055 49.3842 49.4495 49.6036 49.8618 50.0453 50.3582 50.6959 50.9511 51.1963 51.6478 51.8911 52.4220 52.4870 53.0546 53.5290 54.0204 54.5879 54.9575 55.1911 55.2137 55.6233 55.7829 56.0831 56.3650 56.5841 57.0217 57.4244 57.5563 57.8930 58.1414 58.4091 58.5715 58.7941 58.9206 59.1216 59.5673 60.2963 60.7618 60.8694 61.3543 61.7483 61.8566 62.3091 62.7272 62.9356 63.1579 63.8942 63.9863 64.2455 64.5009 64.6834 64.8403 65.1933 65.2647 65.6913 65.8325 66.3439 66.5312 66.8874 67.4088 67.7767 68.0977 68.4595 68.8482 69.3041 69.6935 69.7683 70.2192 70.4556 70.8446 71.2378 71.3115 71.4551 71.8685 72.2535 72.3604 72.6338 72.8896 73.1984 73.5810 74.3289 74.8902 75.1838 75.5217 75.7670 75.8268 76.1554 76.3472 76.4295 76.6187 77.2507 77.4754 77.7304 78.1556 78.1972 78.6514 78.7121 78.8194 78.8934 79.1669 79.2533 79.3009 79.5219 79.9664 80.0173 80.1196 80.4461 80.5576 80.8115 81.1434 81.2421 81.5789 82.0190 82.2527 82.5809 82.8123 82.8516 83.3865 83.5177 83.7085 83.9331 84.1567 84.2685 84.4095 84.6171 84.7176 84.7991 84.9363 85.0397 85.2548 85.5157 85.7269 85.8534 86.0580 86.6045 86.6140 87.1717 87.4031 87.6306 87.8367 87.9505 88.3125 88.3635 88.5315 88.6429 88.7349 88.9531 89.4269 89.5863 89.7466 89.9537 90.2196 90.2483 90.8398 90.8787 91.2773 91.4893 91.6058 91.9024 92.1257 92.3273 92.5276 92.8336 92.8754 92.9172 93.1619 93.2280 93.3773 93.6294 93.6858 93.8073 93.9817 94.5175 94.7584 94.8911 95.1936 95.5731 95.6744 96.0149 96.2376 96.4888 96.5135 96.8213 96.8901 97.2394 97.3435 97.5592 97.7571 97.9051 98.2451 98.3654 98.5699 98.6452 98.9731 99.2840 99.7022 99.8577 100.4300 100.5055 100.6600 100.8342 101.2403 101.4829 101.7266 101.8351 101.9736 102.2068 102.5340 102.7247 102.9993 103.0957 103.6293 104.0029 104.3826 104.6200 105.0589 105.2806 105.4335 105.7186 105.7376 106.0281 106.3922 106.4511 106.8011 106.8346 107.1383 107.2597 107.4132 107.5852 107.7531 107.9675 108.2796 108.7862 109.0068 109.4804 109.5642 109.6665 110.0875 110.3005 110.5535 110.9508 111.0273 111.4514 111.6532 112.0426 112.2173 112.5227 112.6193 112.6930 112.9772 113.2768 113.4392 113.5873 113.8168 113.8956 114.0344 114.1376 114.6185 114.9988 115.0803 115.3735 115.9372 116.0130 116.2689 116.6441 116.7668 116.7916 117.2577 117.4779 117.6100 117.7399 118.1830 118.3889 118.4900 118.6709 119.3400 119.4624 119.6401 119.8757 120.1617 120.2031 120.5658 120.7490 121.3773 121.9622 122.5004 123.3276 123.4334 124.2323 124.3536 124.6123 125.0399 125.5463 125.7062 126.1431 126.4094 126.5192 126.6996 127.0107 127.3993 127.8155 127.9912 128.2687 128.6029 128.8441 129.3687 129.5472 129.8922 130.8062 131.2110 131.4048 131.8038 132.3537 132.5600 132.6424 132.7874 133.3305 133.4277 133.8304 134.1563 134.8962 135.3183 135.7293 136.1926 136.5862 136.7121 136.9771 137.4159 138.8097 138.9734 139.2669 139.4605 139.5757 140.7284 141.6238 142.0743 142.3235 142.4403 142.5629 143.2844 143.7311 143.9104 143.9933 144.8909 144.9617 145.2409 145.4687 145.6760 146.5161 146.6294 146.7366 147.1092 147.2517 147.4164 147.6495 147.7349 148.1636 148.3417 148.5431 148.7951 149.1397 149.5159 149.7923 150.4870 150.6598 151.5950 151.8633 152.0167 152.5220 152.8775 152.9023 152.9926 153.2968 153.4291 153.7588 153.9870 154.5016 154.8625 155.4752 155.6361 156.0035 156.6468 157.0483 157.1435 157.4576 158.3379 158.4551 158.7022 159.5462 160.1462 161.1143 161.9083 163.3384 163.8985 164.1204 165.5145 166.0388 167.9037 168.0542 168.6802 168.8493 170.4198 171.9469 172.3137 172.7068 173.8645 175.4008 175.9927 176.7913 176.8756 177.8801 179.3985 180.8105 181.0447 182.1275 183.5834 184.4679 185.1718 186.0380 186.2549 186.9525 187.1537 187.8763 188.5472 188.9240 189.5218 190.4042 191.3566 192.9623 193.6512 194.3517 195.6976 196.9627 197.9571 198.3400 199.9183 200.2496 203.0250 206.5134 207.6628 214.5137 226.7516 229.1833 247.1001 247.3748 259.9555 444.8677 522.4793 618.6891 631.5181 632.6457 633.8988 634.9708 636.3711 643.1542 643.3786 645.5664 648.2194 657.6183 888.5638 1200.1829 1202.4930 1207.2700 1213.6370 -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 -0.397596 0.624795 -0.275367 -0.324937 -0.299738 -0.418108 -0.323949 0.132435 -0.019813 0.168911 0.510356 -0.230379 -0.257288 -0.182358 -0.125096 -0.117021 -0.111183 -0.121388 0.061950 0.093201 0.081652 0.082207 0.103286 0.083587 0.083298 0.128551 0.129821 0.126375 0.130889 0.161406 0.175288 0.111768 0.106814 0.107630 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 16.3976 14.3752 8.2754 8.3249 8.2997 8.4181 7.3239 5.8676 6.0198 5.8311 5.4896 6.2304 6.2573 6.1824 6.1251 6.1170 6.1112 6.1214 0.9381 0.9068 0.9183 0.9178 0.8967 0.9164 0.9167 0.8714 0.8702 0.8736 0.8691 0.8386 0.8247 0.8882 0.8932 0.8924 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 -0.3976 0.6248 -0.2754 -0.3249 -0.2997 -0.4181 -0.3239 0.1324 -0.0198 0.1689 0.5104 -0.2304 -0.2573 -0.1824 -0.1251 -0.1170 -0.1112 -0.1214 0.0619 0.0932 0.0817 0.0822 0.1033 0.0836 0.0833 0.1286 0.1298 0.1264 0.1309 0.1614 0.1753 0.1118 0.1068 0.1076 2.0788 5.5039 2.1336 2.1175 2.0656 2.0719 3.1218 3.8511 3.6419 4.0053 4.0748 3.9251 3.9138 4.0483 4.0288 3.9350 3.9741 3.8779 1.0245 1.0108 1.0086 1.0084 1.0167 1.0089 1.0087 1.0276 1.0183 1.0021 0.9982 1.0312 1.0325 1.0046 0.9931 0.9912 2.0788 5.5039 2.1336 2.1175 2.0656 2.0719 3.1218 3.8511 3.6419 4.0053 4.0748 3.9251 3.9138 4.0483 4.0288 3.9350 3.9741 3.8779 1.0245 1.0108 1.0086 1.0084 1.0167 1.0089 1.0087 1.0276 1.0183 1.0021 0.9982 1.0312 1.0325 1.0046 0.9931 0.9912 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.9891 1.0769 1.1061 1.1849 0.8613 1.2010 0.9223 0.9087 1.9099 0.9733 0.9570 0.9639 0.9577 1.0020 1.3675 0.9511 1.3690 1.4723 0.9930 0.9855 0.9887 0.9889 0.9850 0.9873 1.4731 0.9652 1.4432 0.9602 1.4100 0.9796 0.9706 0.9751 0.9770 0.9816 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 -0.016162256 -1524.237707153679 23.01196 -21.36211 1.64985 -4.70510 4.49472 -0.21037 -8.48996 7.86482 -0.62514 1.77681 4.51630