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 S P O O O N 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 1 1 2 3 3 3 4 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 6 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:1.1957,.5267,.7199;-3.6924,-.6334,.6205;.2819,-.4646,-.8595;.5884,-2.007,-.6062;.5803,.0921,-2.1947;-1.286,-1.1385,1.6157;-1.3916,-.4334,-.562;-2.3528,-.2352,-1.6362;1.9442,1.9748,-.1475;-3.6317,.2448,-.9652;2.0794,3.0675,.9132;-1.9152,-.7872,.6611;3.2608,1.5897,-.796;2.5861,4.3864,.3439;1.9266,-2.5018,-.4678;2.1239,-3.07,.9172;-2.5266,-1.1742,-2.1675;-1.9777,.4953,-2.3495;1.2363,2.3,-.9114;-3.6122,1.3196,-.7856;-4.5091,.0047,-1.5617;1.1061,3.2282,1.3818;2.7507,2.7271,1.7075;3.7066,2.4477,-1.3017;3.1146,.8157,-1.5465;3.9722,1.2284,-.0518;3.6122,4.3155,-.0158;1.9646,4.7264,-.4864;2.5651,5.1631,1.1084;2.0583,-3.266,-1.2349;2.6597,-1.7137,-.6654;3.1214,-3.5033,.9983;2.0264,-2.2943,1.6761;1.3953,-3.851,1.1317; 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 988 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 781 ENuc 1675.8811478696 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 1.555e-04 Time for diagonalization 0.366 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.559 sec 16 16 15 8 8 8 7 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 1 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:1.1957,.5267,.7199;-3.6924,-.6334,.6205;.2819,-.4646,-.8595;.5884,-2.007,-.6062;.5803,.0921,-2.1947;-1.286,-1.1385,1.6157;-1.3916,-.4334,-.562;-2.3528,-.2352,-1.6362;1.9442,1.9748,-.1475;-3.6317,.2448,-.9652;2.0794,3.0675,.9132;-1.9152,-.7872,.6611;3.2608,1.5897,-.796;2.5861,4.3864,.3439;1.9266,-2.5018,-.4678;2.1239,-3.07,.9172;-2.5266,-1.1742,-2.1675;-1.9777,.4953,-2.3495;1.2363,2.3,-.9114;-3.6122,1.3196,-.7856;-4.5091,.0047,-1.5617;1.1061,3.2282,1.3818;2.7507,2.7271,1.7075;3.7066,2.4477,-1.3017;3.1146,.8157,-1.5465;3.9722,1.2284,-.0518;3.6122,4.3155,-.0158;1.9646,4.7264,-.4864;2.5651,5.1631,1.1084;2.0583,-3.266,-1.2349;2.6597,-1.7137,-.6654;3.1214,-3.5033,.9983;2.0264,-2.2943,1.6761;1.3953,-3.851,1.1317; 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 4 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:1.1957,.5267,.7199;-3.6924,-.6334,.6205;.2819,-.4646,-.8595;.5884,-2.007,-.6062;.5803,.0921,-2.1947;-1.286,-1.1385,1.6157;-1.3916,-.4334,-.562;-2.3528,-.2352,-1.6362;1.9442,1.9748,-.1475;-3.6317,.2448,-.9652;2.0794,3.0675,.9132;-1.9152,-.7872,.6611;3.2608,1.5897,-.796;2.5861,4.3864,.3439;1.9266,-2.5018,-.4678;2.1239,-3.07,.9172;-2.5266,-1.1742,-2.1675;-1.9777,.4953,-2.3495;1.2363,2.3,-.9114;-3.6122,1.3196,-.7856;-4.5091,.0047,-1.5617;1.1061,3.2282,1.3818;2.7507,2.7271,1.7075;3.7066,2.4477,-1.3017;3.1146,.8157,-1.5465;3.9722,1.2284,-.0518;3.6122,4.3155,-.0158;1.9646,4.7264,-.4864;2.5651,5.1631,1.1084;2.0583,-3.266,-1.2349;2.6597,-1.7137,-.6654;3.1214,-3.5033,.9983;2.0264,-2.2943,1.6761;1.3953,-3.851,1.1317; -1772.18770288 1675.88114787 -3448.06885075 -5771.46667362 2323.39782287 -3539.46748028 1767.27977740 2.00277711 75.000021650740 75.000021650740 150.000043301481 -116.185381248754 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.8788 -2420.5214 -2102.6886 -524.3317 -522.9869 -522.3899 -393.6741 -283.4232 -281.4325 -281.3121 -281.0697 -280.8512 -279.8371 -279.5056 -279.4426 -279.4152 -219.4159 -219.0752 -183.9813 -163.7378 -163.6314 -163.4967 -163.3831 -163.2939 -163.1616 -133.7258 -133.7147 -133.6583 -32.5299 -32.1085 -29.9449 -29.1127 -25.9202 -25.4285 -24.1135 -23.6580 -23.3855 -22.5651 -21.1256 -20.5115 -20.2544 -19.4478 -18.5565 -17.8448 -16.9593 -16.7839 -16.3707 -15.8521 -15.5528 -15.3998 -14.9694 -14.8433 -14.4887 -14.3547 -14.2742 -13.8961 -13.7937 -13.6046 -13.3965 -13.2866 -13.2482 -12.9318 -12.5935 -12.1904 -11.9999 -11.8091 -11.7985 -11.5571 -11.2466 -10.8776 -10.4601 -10.3089 -10.0246 -9.5148 -9.2294 2.0055 2.0945 2.3772 3.0802 3.1182 3.2712 3.4106 3.8277 3.9208 4.0635 4.2286 4.2558 4.4994 4.6431 4.7616 4.9299 5.0783 5.1767 5.3236 5.3926 5.4444 5.6189 5.7657 5.8484 6.1086 6.2868 6.3019 6.5801 6.6635 6.9067 7.0738 7.1889 7.2895 7.4798 7.6256 7.8091 7.9391 8.1293 8.2113 8.3214 8.6066 8.6205 8.9479 9.0730 9.2117 9.3812 9.5223 9.6894 9.8667 10.0695 10.2500 10.5262 10.6850 10.9587 11.0126 11.3501 11.5255 11.7919 12.0077 12.0725 12.2399 12.3230 12.5055 12.5772 12.7948 13.0026 13.0924 13.1954 13.2786 13.3817 13.4861 13.6599 13.7129 13.7880 13.8550 13.9048 14.0978 14.1163 14.2228 14.4198 14.4736 14.5880 14.7541 14.8479 14.9084 15.0637 15.2703 15.2867 15.3707 15.5279 15.7483 15.8962 15.9363 16.1763 16.5358 16.5669 16.8819 17.0656 17.2617 17.3384 17.5954 17.6864 17.9051 18.1884 18.4181 18.7299 18.9880 19.0462 19.3076 19.6476 19.8095 19.8688 20.1127 20.2015 20.4488 20.6509 20.8762 21.0899 21.4757 21.5591 21.9629 22.2429 22.4395 22.7109 22.8440 23.1935 23.3086 23.5563 23.8699 24.1339 24.3876 24.5719 24.7645 24.9595 25.0692 25.3369 25.4667 25.5853 25.8972 26.1037 26.3341 26.4108 26.7704 27.0130 27.2786 27.5094 27.5564 27.6519 27.8219 28.2006 28.2652 28.6048 28.6964 28.7965 28.9541 29.1161 29.3158 29.5176 29.8199 29.9359 30.0643 30.2570 30.4255 30.7509 30.8840 31.1911 31.3893 31.4517 31.6906 31.7467 31.9967 32.2415 32.3278 32.6226 32.6918 33.0418 33.2200 33.3114 33.6642 33.7608 33.8885 34.0252 34.1687 34.4324 34.6248 34.8610 35.0139 35.4765 35.6430 35.8430 36.1251 36.3609 36.5387 36.6833 36.7529 37.1655 37.4253 37.4695 37.6730 38.0311 38.4365 38.8841 39.1383 39.2223 39.4095 39.8095 39.9721 40.2513 40.3736 40.6262 40.6591 40.8414 40.9840 41.1891 41.3249 41.4488 41.6008 41.6201 41.7721 42.1010 42.1876 42.3648 42.3866 42.4705 42.6613 42.8580 42.9118 43.0928 43.2530 43.3989 43.5961 43.7151 43.8814 44.0673 44.2384 44.4578 44.5590 44.6788 44.7923 44.9722 45.1056 45.3455 45.5175 45.7015 45.9182 46.0495 46.2859 46.3940 46.8122 46.8914 47.0002 47.3137 47.5062 47.6867 48.0017 48.1170 48.4978 48.7758 48.9071 49.1072 49.3972 49.8222 50.0695 50.5226 51.0320 51.3256 51.5493 51.8825 52.0058 52.4920 52.5633 52.7513 53.3806 53.5580 54.0442 54.1667 54.6914 55.0414 55.5116 55.6693 55.8227 56.0144 56.4555 56.9543 56.9757 57.4743 58.0980 58.2741 58.6628 58.8962 59.1472 59.2930 59.4046 59.5696 60.1318 60.4917 60.5813 60.6703 60.7970 61.3621 61.6197 61.9957 62.0443 62.8873 63.1385 63.6406 63.9364 64.3736 64.4588 65.3265 65.6831 65.8491 66.1401 66.2440 66.5395 66.8813 67.0009 67.3283 67.9221 68.2026 68.6934 69.3121 69.8608 70.2870 70.5829 70.9973 71.1732 71.3975 71.5388 71.8832 72.1360 72.3339 72.4600 72.7384 72.8694 73.0637 73.4717 73.6749 73.8190 74.2589 74.6069 75.0301 75.1238 75.4611 75.5738 76.0297 76.2433 77.1976 77.4485 78.0579 78.2947 78.5200 78.8601 78.9110 79.0143 79.2934 79.5418 79.8132 79.9743 80.5740 80.5932 80.8710 81.0661 81.2848 81.5451 81.7654 82.0932 82.4798 82.5264 82.7016 82.8870 83.1326 83.2892 83.5667 83.8529 84.0888 84.3674 84.5480 84.6129 84.8794 84.9798 85.1337 85.3204 85.6593 85.9302 86.1719 86.3560 86.5427 86.7201 86.7968 86.9258 87.1770 87.3487 87.4772 87.7269 87.8860 87.9938 88.1973 88.4266 88.6799 88.9119 89.0172 89.0442 89.3391 89.5621 90.0147 90.0793 90.1765 90.3021 90.5259 90.8055 91.2036 91.2708 91.5159 92.0000 92.2340 92.7019 93.0674 93.4077 93.5857 94.0451 94.3116 94.3842 94.5063 94.6491 95.0064 95.3138 95.5622 95.9650 96.2471 96.6874 96.9166 97.1034 97.3996 97.5200 97.8377 97.9599 98.4206 98.6768 98.7353 98.9167 99.0926 99.5172 99.6913 99.9740 100.2155 100.6186 100.7352 100.8943 101.1193 101.3182 101.7325 101.9879 102.0874 102.2323 102.3707 102.8057 102.9491 103.0899 103.1606 103.5685 103.9011 104.3875 104.6085 104.8962 105.0189 105.6297 106.2291 106.7041 106.8055 107.0010 107.0502 107.3324 107.5971 107.7770 108.1816 108.3057 108.7214 108.8215 108.9639 109.3425 109.4634 109.5274 110.1154 110.1764 110.3853 110.5254 110.7218 110.9395 111.2592 111.5055 111.6036 111.8486 112.4711 112.6816 112.9802 113.1465 113.1880 113.4614 113.7154 113.7239 114.2299 114.2730 114.4439 114.6478 114.7859 114.9019 115.0367 115.1619 115.4785 116.0561 116.3246 116.4503 116.5890 117.2701 117.4725 117.7820 117.8725 118.3249 118.9148 119.1828 119.4890 119.5682 119.8596 119.9585 120.5034 120.8893 121.1474 121.2550 121.8653 122.2391 122.4469 122.5641 122.5861 123.0110 123.6763 123.7635 125.3114 125.7701 126.2009 127.0101 127.0855 127.3334 127.5321 127.6195 128.1942 128.4623 128.7838 129.1812 129.3505 129.5413 129.7232 129.8829 130.7814 131.5118 131.7505 132.2106 132.5076 132.6228 132.9272 133.4325 133.6911 133.8156 134.6498 134.9544 135.1965 135.3245 135.9202 136.0302 136.9270 137.3259 137.7942 138.1336 138.3975 138.8225 140.0375 140.5170 140.7090 141.3601 141.6872 141.8367 142.0236 142.4639 142.6813 143.2344 143.5278 143.7637 143.8981 144.0009 144.3672 144.5240 144.7071 144.9948 145.3315 145.3638 145.9406 146.3953 146.4502 146.7160 146.8251 147.0329 147.5440 147.7107 147.9744 148.0605 148.2331 148.4131 148.5069 148.9579 149.3311 149.3797 149.8853 150.1386 150.1836 150.3531 150.6105 150.6333 151.7743 151.9093 152.0275 152.2790 152.4912 152.7449 152.9980 153.1366 154.1338 154.5043 154.9929 155.1404 155.5825 155.9184 156.2936 156.3956 156.4769 156.6339 157.1748 157.4804 157.7138 157.7873 158.1345 158.3203 159.2990 160.0102 160.1698 161.6140 162.8876 163.9100 167.0258 169.0635 171.1887 172.2660 173.5588 176.5849 176.7675 177.5082 177.6343 178.4006 180.0122 182.8150 182.9463 184.2708 185.9208 186.7160 187.4882 188.2177 188.6099 188.8741 189.2030 190.0606 190.2751 191.0140 191.8942 192.2534 192.5639 194.7974 195.7078 195.8511 196.5919 198.6162 200.7495 201.0155 215.6849 225.7399 237.7096 245.7694 249.3258 257.8363 258.6561 259.8592 262.9362 459.2010 537.0672 541.1471 629.1258 629.9688 634.4186 637.1214 638.8389 639.5959 645.4282 646.2657 647.8763 894.4946 1195.9879 1198.1449 1204.6794 -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 S P O O O N 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 -0.184810 -0.038258 0.712208 -0.310072 -0.528661 -0.340355 -0.151753 -0.098406 0.087622 -0.132846 -0.104971 0.244594 -0.301685 -0.269453 0.010673 -0.212924 0.106152 0.112570 0.073460 0.103508 0.102390 0.085071 0.073019 0.091521 0.102957 0.087728 0.079055 0.080578 0.091493 0.097067 0.076999 0.078271 0.087397 0.089863 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 S P O O O N 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 16.1848 16.0383 14.2878 8.3101 8.5287 8.3404 7.1518 6.0984 5.9124 6.1328 6.1050 5.7554 6.3017 6.2695 5.9893 6.2129 0.8938 0.8874 0.9265 0.8965 0.8976 0.9149 0.9270 0.9085 0.8970 0.9123 0.9209 0.9194 0.9085 0.9029 0.9230 0.9217 0.9126 0.9101 16.0000 16.0000 15.0000 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 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 -0.1848 -0.0383 0.7122 -0.3101 -0.5287 -0.3404 -0.1518 -0.0984 0.0876 -0.1328 -0.1050 0.2446 -0.3017 -0.2695 0.0107 -0.2129 0.1062 0.1126 0.0735 0.1035 0.1024 0.0851 0.0730 0.0915 0.1030 0.0877 0.0791 0.0806 0.0915 0.0971 0.0770 0.0783 0.0874 0.0899 2.3062 2.3607 5.4817 2.1379 2.0836 2.1437 3.1051 3.9625 3.8343 3.9660 3.8552 4.3304 3.9442 3.9508 3.9334 3.9144 0.9997 1.0113 1.0412 1.0053 1.0121 1.0178 1.0126 1.0074 1.0227 1.0047 1.0026 1.0014 1.0061 0.9998 0.9982 1.0100 1.0160 1.0074 2.3062 2.3607 5.4817 2.1379 2.0836 2.1437 3.1051 3.9625 3.8343 3.9660 3.8552 4.3304 3.9442 3.9508 3.9334 3.9144 0.9997 1.0113 1.0412 1.0053 1.0121 1.0178 1.0126 1.0074 1.0227 1.0047 1.0026 1.0014 1.0061 0.9998 0.9982 1.0100 1.0160 1.0074 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1168 0.9335 1.0197 1.1707 1.2054 1.9466 1.0195 0.8780 1.9679 0.9121 1.1176 0.9493 0.9818 0.9903 0.9477 0.9417 0.9979 0.9857 0.9876 0.9311 1.0033 0.9911 0.9854 0.9917 0.9868 0.9953 0.9919 0.9963 0.9750 0.9870 0.9878 0.9873 0.9780 0.9867 0 2 0 8 1 9 1 11 2 3 2 4 2 6 3 14 5 11 6 7 6 11 7 9 7 16 7 17 8 10 8 12 8 18 9 19 9 20 10 13 10 21 10 22 12 23 12 24 12 25 13 26 13 27 13 28 14 15 14 29 14 30 15 31 15 32 15 33 -0.015815069 -1772.203517950031 20.93368 -20.77686 0.15682 12.73992 -12.16766 0.57227 -2.37438 1.71961 -0.65477 0.88363 2.24601