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 S P O 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 1 2 3 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 6 277.14946099999986 AuxInfo=1/0/N:17,18,10,11,15,16,12,13,14,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32nS1P4OOOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s4;s5;s9;s9;s8;s12s14;s13s14;s10;s11;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-2.0755,.3386,-1.9349;-1.8021,.7253,-.0793;-.4309,1.4897,.3321;-2.7832,1.7689,.6038;-1.7861,-.5347,.9023;4.9314,-1.5723,1.051;4.997,-1.2125,-1.0578;4.4744,-1.1295,.026;.7673,.8393,.2436;-4.1546,1.8837,.2056;-1.9059,-1.8966,.4655;1.3401,.3304,1.4005;1.4018,.7122,-.9839;3.1886,-.4426,.1028;2.5626,-.311,1.3327;2.6228,.0666,-1.0551;-4.9819,.676,.5885;-.5738,-2.487,.0679;-4.5142,2.7768,.7142;-4.2056,2.0613,-.8711;-2.3321,-2.4285,1.3158;-2.614,-1.9591,-.3636;.8294,.4411,2.347;.941,1.117,-1.8741;3.0185,-.7095,2.227;3.1253,-.0387,-2.005;-4.8818,.4419,1.6476;-6.0335,.8795,.3863;-4.7051,-.2034,.0069;-.1656,-1.9912,-.8124;.1542,-2.4198,.8753;-.7055,-3.5412,-.1774; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 776 ENuc 1702.9107810821 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 7.571e-06 Time for diagonalization 0.225 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.350 sec 16 15 8 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 1 277.14946099999986 AuxInfo=1/0/N:17,18,10,11,15,16,12,13,14,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32nS1P4OOOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s4;s5;s9;s9;s8;s12s14;s13s14;s10;s11;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-2.0755,.3386,-1.9349;-1.8021,.7253,-.0793;-.4309,1.4897,.3321;-2.7832,1.7689,.6038;-1.7861,-.5347,.9023;4.9314,-1.5723,1.051;4.997,-1.2125,-1.0578;4.4744,-1.1295,.026;.7673,.8393,.2436;-4.1546,1.8837,.2056;-1.9059,-1.8966,.4655;1.3401,.3304,1.4005;1.4018,.7122,-.9839;3.1886,-.4426,.1028;2.5626,-.3111,1.3327;2.6228,.0666,-1.0551;-4.9819,.676,.5885;-.5738,-2.487,.0679;-4.5142,2.7768,.7142;-4.2056,2.0613,-.8711;-2.3321,-2.4285,1.3158;-2.614,-1.9591,-.3636;.8294,.4411,2.347;.941,1.117,-1.8741;3.0185,-.7095,2.227;3.1253,-.0387,-2.005;-4.8818,.4419,1.6476;-6.0335,.8795,.3863;-4.7051,-.2034,.0069;-.1656,-1.9912,-.8124;.1542,-2.4198,.8753;-.7055,-3.5412,-.1774; 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 4 277.14946099999986 AuxInfo=1/0/N:17,18,10,11,15,16,12,13,14,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32nS1P4OOOO1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s4;s5;s9;s9;s8;s12s14;s13s14;s10;s11;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-2.0755,.3386,-1.9349;-1.8021,.7253,-.0793;-.4309,1.4897,.3321;-2.7832,1.7689,.6038;-1.7861,-.5347,.9023;4.9314,-1.5723,1.051;4.997,-1.2125,-1.0578;4.4744,-1.1295,.026;.7673,.8393,.2436;-4.1546,1.8837,.2056;-1.9059,-1.8966,.4655;1.3401,.3304,1.4005;1.4018,.7122,-.9839;3.1886,-.4426,.1028;2.5626,-.311,1.3327;2.6228,.0666,-1.0551;-4.9819,.676,.5885;-.5738,-2.487,.0679;-4.5142,2.7768,.7142;-4.2056,2.0613,-.8711;-2.3321,-2.4285,1.3158;-2.614,-1.9591,-.3636;.8294,.4411,2.347;.941,1.117,-1.8741;3.0185,-.7095,2.227;3.1253,-.0387,-2.005;-4.8818,.4419,1.6476;-6.0335,.8795,.3863;-4.7051,-.2034,.0069;-.1656,-1.9912,-.8124;.1542,-2.4198,.8753;-.7055,-3.5412,-.1774; -1560.03026490 1702.91078108 -3262.94104598 -5527.72659065 2264.78554467 -3115.33217226 1555.30190736 2.00304015 76.000035354726 76.000035354726 152.000070709453 -112.206753392038 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.5582 -2103.6712 -525.0347 -524.6913 -524.6611 -524.2779 -524.2763 -399.2267 -282.3781 -281.6836 -281.6804 -281.6158 -280.7873 -280.7691 -280.5585 -280.5165 -279.8446 -279.7178 -218.1438 -184.8831 -162.4531 -162.2984 -162.2880 -134.6314 -134.6119 -134.5759 -37.3114 -33.7426 -32.3701 -32.3491 -31.9671 -27.8323 -25.5082 -24.7041 -24.6015 -24.2450 -23.3857 -22.3698 -21.3406 -20.7600 -20.6901 -19.7587 -18.9390 -18.4002 -18.0058 -17.9165 -17.3942 -17.2863 -16.5801 -16.3213 -16.2743 -16.1627 -15.6722 -15.2872 -15.1596 -14.9057 -14.7862 -14.4466 -13.9585 -13.7440 -13.4230 -13.3804 -13.2499 -12.9357 -12.3206 -12.2723 -12.0364 -11.6058 -11.3577 -11.3470 -11.2768 -10.9272 -10.2692 -9.9587 -9.5398 -9.5053 -0.4887 0.9132 2.0244 2.8197 3.0629 3.2768 3.4759 3.4921 3.7371 3.7995 3.9454 4.2804 4.3724 4.5105 4.8815 4.9167 5.0766 5.2083 5.3134 5.4210 5.4794 5.6898 5.8982 5.9243 6.1611 6.4281 6.7458 6.7947 7.0002 7.2588 7.5448 7.6494 7.7842 7.9202 8.1001 8.1294 8.3530 8.4454 8.6184 8.7694 8.9194 9.0890 9.2627 9.3693 9.6689 10.0407 10.2907 10.3457 10.5211 10.7293 10.8111 10.8791 11.0637 11.1427 11.3790 11.4640 11.7010 11.7633 11.9733 12.0776 12.2892 12.5740 12.6648 12.8629 13.0028 13.0636 13.2050 13.2437 13.3237 13.4810 13.5280 13.6104 13.8046 14.0149 14.0347 14.3333 14.3926 14.5365 14.5893 14.7752 14.9273 15.0210 15.1060 15.2290 15.2814 15.4129 15.6478 15.8164 15.9634 16.1695 16.2949 16.4873 16.7522 16.9659 17.0360 17.1503 17.3385 17.5245 17.8537 17.9919 18.1507 18.5014 18.7110 18.8937 19.0243 19.3138 19.4473 19.4978 19.5943 19.8405 19.9222 20.2695 20.4366 20.7179 20.9501 21.0013 21.2887 21.5177 21.5646 21.7821 22.0166 22.1976 22.5034 22.7997 22.9360 23.2513 23.4779 23.7673 23.8952 24.0308 24.1560 24.4328 24.6297 24.7573 25.2368 25.3982 25.5587 25.6165 25.8970 26.1039 26.4595 26.5382 26.6625 26.9682 27.1314 27.3907 27.4365 27.5531 27.8840 28.0421 28.1231 28.5661 28.6652 29.0500 29.3512 29.4033 29.4234 29.7467 29.8612 30.1205 30.5815 30.5915 31.1534 31.1863 31.3983 31.5469 31.7886 32.0607 32.2631 32.4480 32.6789 33.0054 33.4106 33.4188 33.6780 33.7078 34.0303 34.1111 34.4084 34.5606 34.6506 34.8189 35.1226 35.3387 35.4751 35.7040 35.8629 36.2170 36.4807 36.5241 36.9087 37.1848 37.3564 37.5277 37.5825 37.8730 38.0327 38.4093 38.6880 38.8209 39.1961 39.5777 39.8217 40.0791 40.1647 40.2448 40.4014 40.5936 41.0163 41.1373 41.3941 41.4364 41.6979 41.8341 42.0665 42.1612 42.2743 42.6111 42.7380 43.0265 43.1897 43.3995 43.6469 43.9681 44.0221 44.1525 44.4061 44.5323 44.7614 44.8570 45.0755 45.2455 45.4760 45.6637 45.7743 45.8296 45.9763 46.0706 46.3316 46.5933 46.9713 47.1211 47.4256 47.7129 47.7718 48.1038 48.2567 48.5599 48.7814 48.9408 49.3309 49.3921 49.8015 50.1861 50.4149 50.4622 50.8454 51.0618 51.1721 51.5209 51.7385 52.3392 52.5946 52.7325 53.0066 53.3656 53.7409 53.9950 54.4255 55.0441 55.4640 55.8051 56.0185 56.2663 56.5585 56.6444 57.2309 57.3069 57.7040 57.8265 58.0382 58.0734 58.4896 58.5871 59.1632 59.3908 59.4775 59.8514 60.2317 60.4631 60.7349 60.9814 61.1620 61.5468 61.7007 61.8583 62.7453 62.8340 63.2582 63.4049 63.6631 63.9061 64.4654 64.7072 65.1471 65.3021 65.4749 66.0161 66.2232 66.3845 66.9290 67.2561 67.9780 68.1583 68.4305 68.7403 69.8746 70.2418 70.5481 70.7891 71.1700 71.3852 71.4153 72.1628 72.6526 72.7639 73.2009 73.4471 73.6364 73.8948 74.1421 74.5508 74.7501 74.9492 75.5744 75.6329 76.0723 76.1895 76.3884 76.7512 76.9431 77.2343 77.5056 77.7651 78.0153 78.0355 78.4713 78.7002 78.8490 78.9875 79.0378 79.2390 79.4530 80.3187 80.4813 80.5173 80.6555 80.8025 81.1339 81.3552 81.6310 81.6555 81.9129 82.0148 82.4605 82.5764 82.6824 82.8410 82.8713 83.2510 83.7029 84.0206 84.2668 84.3537 84.6469 85.0644 85.1981 85.3678 85.5481 85.7252 85.8736 86.0720 86.3860 86.6481 86.7725 87.0733 87.0830 87.3040 87.6962 87.8500 88.0867 88.3051 88.3859 88.7275 89.0380 89.1524 89.4986 89.5520 89.8339 89.8953 90.1197 90.3413 90.5624 90.9045 91.0238 91.2205 91.5970 91.6737 91.9278 92.2513 92.4148 92.8823 93.1398 93.4225 93.7077 94.0275 94.1770 94.7668 94.8532 95.1193 95.3753 95.8170 95.8744 96.3117 96.7888 96.9785 97.3865 97.4569 97.6112 97.8090 98.0459 98.2552 98.6132 98.9152 99.3870 99.6032 99.7530 99.8883 100.3548 100.7393 100.9325 101.0810 101.4636 101.6522 102.0145 102.3666 102.5630 102.7367 103.1838 103.7038 104.3300 104.4110 104.4728 104.5228 105.0615 105.4047 105.6649 105.8082 105.9816 106.0681 106.1553 106.3696 106.4081 106.9518 107.2203 107.5779 107.7418 108.2862 108.4877 108.8360 108.9107 109.4162 109.6869 109.7485 109.8834 110.5440 110.5738 110.6907 110.9353 111.4190 111.8010 112.0850 112.2438 112.3818 112.8104 112.9451 113.4661 113.5462 113.7357 113.7844 114.0873 114.1500 114.3196 115.0891 115.1428 115.3758 116.0981 116.2413 116.5545 116.8597 117.0255 117.5260 117.7692 118.0355 118.2240 118.2869 118.6391 118.8895 119.0332 119.1306 119.3857 119.5921 119.8879 120.6185 120.6974 121.1601 121.2912 122.1090 122.4662 122.6726 122.9508 123.7497 124.7529 125.2883 125.8876 126.0755 126.4828 126.7700 126.9220 127.1940 127.5686 128.0613 128.3259 128.4656 128.7895 128.8827 129.3013 129.5074 130.7087 130.7959 130.8921 131.3104 131.6850 132.6206 132.8486 133.1231 133.1958 133.3376 133.3952 133.5627 133.9240 134.2193 134.7272 134.8665 135.1585 135.1944 136.0629 136.1210 136.8972 137.9199 137.9374 138.3547 138.4701 138.9172 140.4115 140.8120 141.2456 141.3537 141.6833 142.1389 142.1850 142.2786 142.6208 142.7781 143.2443 143.4736 143.7886 144.0324 144.2018 144.3580 145.3738 145.9079 146.6008 146.8360 147.1496 147.2893 147.7023 147.8370 147.9152 147.9730 148.0587 148.2009 148.4956 148.5285 148.7428 149.5774 149.7896 149.8968 150.0219 150.1637 150.6991 150.8040 151.8053 152.4466 152.6028 152.8155 152.9928 153.4571 154.0602 154.2288 154.5411 154.6331 155.4514 155.6784 156.2428 156.4027 156.7813 157.1284 157.3600 157.8356 158.2702 159.8170 160.7769 161.3164 161.6125 162.5272 162.8506 163.0863 163.7243 166.6983 167.4698 168.4340 168.7308 171.4765 171.8531 172.2515 172.4707 173.6511 173.8959 176.1413 176.3551 177.6026 178.0909 178.3426 178.8040 180.1839 181.6766 182.3199 183.5774 184.4657 184.6474 185.8051 186.6010 187.1935 187.6216 189.2344 189.5131 189.5453 190.2389 190.4223 190.7224 191.6398 192.3132 194.4376 195.1283 196.2780 197.3246 197.5836 197.8854 199.8375 200.1404 201.7473 203.8735 205.8738 207.2202 208.8806 216.3008 228.7487 232.2445 247.3431 248.5640 259.1925 443.8282 523.8002 622.1456 630.5331 633.0134 634.7750 636.1040 636.6429 637.1511 646.2248 646.9939 655.7628 891.2846 1203.0980 1203.3778 1204.0790 1204.2423 1208.0216 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 S P O 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 -0.387380 0.680599 -0.316976 -0.304769 -0.320267 -0.335502 -0.333785 0.494499 0.216298 0.020705 0.032623 -0.123844 -0.121954 0.006622 -0.127017 -0.110080 -0.238305 -0.242571 0.099135 0.095529 0.101176 0.089507 0.134701 0.141963 0.156165 0.158178 0.094445 0.089999 0.076972 0.086498 0.088723 0.098115 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 S P O 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 16.3874 14.3194 8.3170 8.3048 8.3203 8.3355 8.3338 6.5055 5.7837 5.9793 5.9674 6.1238 6.1220 5.9934 6.1270 6.1101 6.2383 6.2426 0.9009 0.9045 0.8988 0.9105 0.8653 0.8580 0.8438 0.8418 0.9056 0.9100 0.9230 0.9135 0.9113 0.9019 16.0000 15.0000 8.0000 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 -0.3874 0.6806 -0.3170 -0.3048 -0.3203 -0.3355 -0.3338 0.4945 0.2163 0.0207 0.0326 -0.1238 -0.1220 0.0066 -0.1270 -0.1101 -0.2383 -0.2426 0.0991 0.0955 0.1012 0.0895 0.1347 0.1420 0.1562 0.1582 0.0944 0.0900 0.0770 0.0865 0.0887 0.0981 2.0330 5.5534 2.1500 2.1508 2.0856 1.9164 1.9185 4.1921 3.8560 3.8808 3.8502 3.9666 3.9891 3.8550 4.0219 4.0592 3.8918 3.9263 0.9923 1.0119 0.9908 1.0121 1.0111 1.0100 1.0172 1.0173 1.0057 1.0120 1.0149 1.0118 1.0030 1.0157 2.0330 5.5534 2.1500 2.1508 2.0856 1.9164 1.9185 4.1921 3.8560 3.8808 3.8502 3.9666 3.9891 3.8550 4.0219 4.0592 3.8918 3.9263 0.9923 1.0119 0.9908 1.0121 1.0111 1.0100 1.0172 1.0173 1.0057 1.0120 1.0149 1.0118 1.0030 1.0157 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.8580 1.1174 1.2351 1.1602 0.8764 0.8900 0.8646 0.1978 1.6063 1.6079 0.9782 1.3964 1.3967 0.9533 0.9800 0.9982 0.9682 0.9789 0.9908 1.4511 0.9891 1.4640 0.9703 1.4013 1.4176 0.9318 0.9229 0.9849 0.9847 0.9802 0.9757 0.9894 0.9880 0 1 1 2 1 3 1 4 2 8 3 9 4 10 5 6 5 7 6 7 7 13 8 11 8 12 9 16 9 18 9 19 10 17 10 20 10 21 11 14 11 22 12 15 12 23 13 14 13 15 14 24 15 25 16 26 16 27 16 28 17 29 17 30 17 31 -0.016456299 -1560.046721197723 -18.96001 16.92474 -2.03526 -6.03564 6.10944 0.07380 3.48350 -2.82185 0.66165 2.14138 5.44296