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:1.6166,.7986,1.0573;-3.2442,-.0757,.1551;.9606,-.6083,-.2967;1.1912,-1.9225,.5701;1.5356,-.5343,-1.657;-1.228,-.5865,1.7975;-.7424,-.4535,-.4392;-1.4115,-.4159,-1.7314;2.3787,2.0276,-.0934;-2.7018,.3629,-1.5183;2.2445,3.4027,.5547;-1.5675,-.4158,.6636;3.8211,1.6506,-.3759;.8156,3.9133,.651;.5838,-3.1777,.2496;1.2601,-3.8653,-.9165;-1.6319,-1.4306,-2.0734;-.7757,.0582,-2.4749;1.8085,2.0131,-1.0239;-2.5383,1.4388,-1.5778;-3.4615,.0836,-2.2451;2.7129,3.3915,1.5434;2.8387,4.0967,-.0474;4.276,2.3876,-1.0413;3.8838,.6791,-.861;4.4073,1.617,.5428;.7893,4.9151,1.0788;.3515,3.9649,-.3354;.1974,3.2693,1.2758;.671,-3.7738,1.1566;-.4846,-3.0433,.0569;1.1515,-3.3015,-1.8419;2.3241,-4.0021,-.7283;.8152,-4.8497,-1.0652; 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 1695.6954951011 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 1.532e-04 Time for diagonalization 0.364 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.190 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:1.6166,.7986,1.0573;-3.2442,-.0757,.1551;.9606,-.6083,-.2967;1.1912,-1.9225,.5701;1.5356,-.5343,-1.657;-1.228,-.5865,1.7975;-.7424,-.4535,-.4392;-1.4115,-.4159,-1.7314;2.3787,2.0276,-.0934;-2.7018,.3629,-1.5183;2.2445,3.4027,.5547;-1.5675,-.4158,.6636;3.8211,1.6506,-.3759;.8156,3.9133,.651;.5838,-3.1777,.2496;1.2601,-3.8653,-.9165;-1.6319,-1.4306,-2.0734;-.7757,.0582,-2.4749;1.8085,2.0131,-1.0239;-2.5383,1.4388,-1.5778;-3.4615,.0836,-2.2451;2.7129,3.3915,1.5434;2.8387,4.0967,-.0474;4.276,2.3876,-1.0413;3.8837,.6791,-.861;4.4073,1.617,.5428;.7893,4.9151,1.0788;.3516,3.9649,-.3354;.1974,3.2693,1.2758;.671,-3.7738,1.1566;-.4846,-3.0433,.0569;1.1515,-3.3015,-1.8419;2.3241,-4.0021,-.7283;.8152,-4.8497,-1.0652; 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:1.6166,.7986,1.0573;-3.2442,-.0757,.1551;.9606,-.6083,-.2967;1.1912,-1.9225,.5701;1.5356,-.5343,-1.657;-1.228,-.5865,1.7975;-.7424,-.4535,-.4392;-1.4115,-.4159,-1.7314;2.3787,2.0276,-.0934;-2.7018,.3629,-1.5183;2.2445,3.4027,.5547;-1.5675,-.4158,.6636;3.8211,1.6506,-.3759;.8156,3.9133,.651;.5838,-3.1777,.2496;1.2601,-3.8653,-.9165;-1.6319,-1.4306,-2.0734;-.7757,.0582,-2.4749;1.8085,2.0131,-1.0239;-2.5383,1.4388,-1.5778;-3.4615,.0836,-2.2451;2.7129,3.3915,1.5434;2.8387,4.0967,-.0474;4.276,2.3876,-1.0413;3.8838,.6791,-.861;4.4073,1.617,.5428;.7893,4.9151,1.0788;.3515,3.9649,-.3354;.1974,3.2693,1.2758;.671,-3.7738,1.1566;-.4846,-3.0433,.0569;1.1515,-3.3015,-1.8419;2.3241,-4.0021,-.7283;.8152,-4.8497,-1.0652; -1772.18684131 1695.69549510 -3467.88233641 -5810.95255789 2343.07022148 -3539.46938039 1767.28253907 2.00277505 75.000094436851 75.000094436851 150.000188873703 -116.185514736504 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 -2420.9532 -2420.5034 -2102.7122 -524.3761 -523.0459 -522.3925 -393.7347 -283.4782 -281.5289 -281.3828 -281.1364 -280.8368 -279.8197 -279.5746 -279.3538 -279.3463 -219.4908 -219.0607 -184.0002 -163.8120 -163.7063 -163.5722 -163.3683 -163.2831 -163.1423 -133.7534 -133.7248 -133.6788 -32.5828 -32.1623 -29.9719 -29.1209 -25.9168 -25.4365 -24.3124 -23.5292 -23.4372 -22.6653 -21.0141 -20.4566 -20.3425 -19.6709 -18.5695 -17.7780 -16.9866 -16.8374 -16.5011 -15.7866 -15.5986 -15.2788 -14.8410 -14.8265 -14.6205 -14.4913 -14.3106 -14.0772 -13.8774 -13.8261 -13.3949 -13.3229 -12.9854 -12.9265 -12.2916 -12.2539 -12.1115 -11.9302 -11.6988 -11.6612 -11.3426 -10.8408 -10.5471 -10.3474 -10.0725 -9.5731 -9.1837 1.8596 2.0623 2.3940 2.7041 2.9713 3.1364 3.6818 3.7830 3.8750 3.9682 4.1398 4.3491 4.4786 4.6097 4.7319 5.0556 5.0808 5.1379 5.2387 5.5019 5.5437 5.6673 5.8276 6.1044 6.1511 6.2602 6.2939 6.4679 6.6225 6.6815 6.8463 7.0413 7.2993 7.4478 7.5284 7.6454 7.9002 8.2686 8.3264 8.4042 8.6690 8.7917 8.8985 9.0003 9.2502 9.4022 9.6323 9.7087 9.9293 10.0978 10.3022 10.4285 10.6378 10.7920 10.9839 11.1416 11.2594 11.5897 11.8102 11.8871 12.0028 12.2983 12.4777 12.5940 12.7534 12.9365 13.0622 13.1198 13.2672 13.3938 13.4397 13.5147 13.6661 13.8053 13.8456 14.0359 14.1723 14.2792 14.3702 14.4935 14.6018 14.7600 14.8688 14.9364 15.0022 15.1169 15.2861 15.3558 15.5524 15.7032 15.9012 15.9612 16.0952 16.2979 16.4668 16.6321 16.7742 16.8412 17.0850 17.1571 17.5264 17.8525 17.8796 17.9898 18.4412 18.6612 18.7708 19.1214 19.2853 19.3756 19.5642 19.8703 20.0124 20.3667 20.5675 20.8755 21.0470 21.1651 21.4639 21.8500 21.9863 22.0410 22.3746 22.8635 23.2812 23.5902 23.6186 23.6941 23.7982 23.8588 24.1558 24.2347 24.4955 25.1005 25.2124 25.3220 25.4131 25.9033 25.9431 26.0738 26.1886 26.3802 26.7475 27.0128 27.1749 27.3628 27.5380 27.7459 27.8855 28.1628 28.4631 28.5359 28.7098 28.8050 28.9779 29.1564 29.5422 29.8244 29.9375 30.0732 30.2213 30.4365 30.6539 30.8016 30.9552 31.0332 31.2697 31.3920 31.6230 31.7244 31.9316 32.0765 32.1518 32.3896 32.5077 32.7834 32.9591 33.4227 33.5534 33.6622 33.7693 33.9149 34.2357 34.6875 35.0598 35.1639 35.3711 35.6175 35.6653 35.8744 36.1431 36.4502 36.7338 36.8468 36.9616 37.1647 37.4914 37.6108 37.9764 38.3295 38.5768 38.8609 38.9913 39.5050 39.6516 39.8260 39.9456 40.3372 40.3848 40.4964 40.7105 40.8681 41.0854 41.2299 41.3917 41.4879 41.5522 41.7067 41.8726 42.0529 42.2030 42.2479 42.3072 42.5393 42.6703 42.8536 42.9269 43.0979 43.2991 43.4198 43.4767 43.5687 43.7841 44.0199 44.2607 44.3896 44.4323 44.6449 44.8920 45.0581 45.2902 45.3433 45.7267 45.8461 45.9227 46.2195 46.5111 46.6575 46.7233 46.8817 47.0251 47.4572 47.4944 47.7205 48.1010 48.2207 48.3925 48.8827 49.0109 49.2675 49.3268 49.8055 50.1543 50.5115 50.6705 51.0654 51.5030 51.6825 51.8508 52.4781 52.9465 53.1157 53.5216 53.7068 54.1715 54.4574 54.6976 55.0725 55.3670 55.5509 55.8245 56.1476 56.7770 56.8931 57.2218 57.4335 57.8974 58.0626 58.4386 58.6603 59.1433 59.3390 59.4513 59.6539 59.9110 60.2449 60.6209 60.8795 61.3885 61.4733 61.7755 61.9448 62.2179 62.3123 62.6829 63.5459 63.6371 64.3635 64.5365 64.8804 65.3885 65.7068 66.1463 66.4808 66.7289 67.3342 67.6356 67.8904 68.2824 68.5976 69.0528 69.3082 69.8004 70.3487 70.5212 70.7477 71.0925 71.4315 71.6416 71.6809 71.9812 72.5026 72.5657 72.7228 72.8419 73.1607 73.5379 73.5503 73.7483 74.0708 74.3270 74.8237 74.9069 75.3963 75.6386 75.9242 76.3380 77.0136 77.2434 77.9204 78.4037 78.7389 78.8792 79.0823 79.2507 79.3648 79.6840 79.9530 80.1537 80.5524 80.6025 80.8491 81.2383 81.3991 81.6168 81.6960 82.1747 82.4627 82.8113 82.9698 83.1226 83.1642 83.4722 83.6112 83.6648 83.8074 84.0687 84.1345 84.5876 84.6202 84.9977 85.3289 85.6088 85.7535 85.9287 86.0349 86.2206 86.4795 86.6693 86.8306 86.9056 87.0621 87.1681 87.4008 87.8106 87.8874 88.2877 88.5501 88.5766 88.6577 89.0227 89.1122 89.3660 89.6426 89.7041 89.8221 90.0606 90.2386 90.5051 90.9269 91.0084 91.6729 91.9422 92.1231 92.3752 92.5212 92.6883 93.1781 93.3132 93.8878 94.0279 94.1397 94.2834 94.3413 94.7348 95.0193 95.1766 95.9511 96.0734 96.2248 96.4500 96.6746 97.3008 97.4034 97.5347 97.6879 97.9028 98.2761 98.5077 98.5566 98.8015 98.9684 99.0306 99.3377 99.8920 100.0488 100.5001 100.7511 100.9001 101.1982 101.3067 101.4450 101.8750 101.9025 102.1152 102.2311 102.5901 102.7658 103.0873 103.1909 103.2575 103.5577 103.7003 104.7401 105.1590 105.2765 105.7917 106.4383 106.5153 106.8760 107.1722 107.2217 107.5698 107.8907 108.1450 108.2407 108.3662 108.4904 108.8721 109.0444 109.3114 109.6396 109.8144 110.0969 110.3336 110.5985 110.6864 110.8733 111.0257 111.2332 111.3821 111.5910 111.9085 112.3378 112.5149 112.6583 112.9448 113.3211 113.4850 113.8196 113.8594 114.0423 114.3908 114.3933 114.7422 114.8760 115.0599 115.1842 115.4352 115.5278 115.5904 115.8574 116.2434 116.6745 117.0170 117.4684 117.5814 117.8723 118.1621 118.4935 119.3383 119.3652 119.5476 119.7241 119.8804 120.1875 120.4837 120.8423 121.1705 121.4092 122.0060 122.2010 122.4782 122.6541 123.1934 123.4788 123.6664 124.5406 125.2080 126.3923 126.7268 126.9043 127.2017 127.4018 127.6795 128.4277 128.5194 128.9904 129.2008 129.3513 129.6774 129.8321 130.3208 130.8137 131.5853 131.6971 132.2226 132.8575 133.0179 133.2293 133.4479 133.9131 134.3075 134.3824 135.1642 135.3953 135.5642 135.9274 136.2479 136.6983 137.5763 138.1659 138.3640 138.4544 138.6605 139.9359 140.0860 140.2729 141.1087 141.5596 141.7876 141.9393 142.2957 142.7294 143.2013 143.4639 143.6980 143.9603 144.0045 144.3913 144.7246 144.9432 145.1947 145.3719 145.7955 146.1568 146.2296 146.4727 146.7409 146.8765 147.1522 147.7544 148.0012 148.0735 148.1652 148.4293 148.4752 148.5760 148.8564 149.0727 149.6480 149.7642 150.1697 150.3599 150.4155 150.6253 151.0960 151.6375 151.9283 152.2174 152.3808 152.5853 152.8129 153.0633 153.7194 154.0639 154.2504 155.0931 155.3367 155.7171 155.9623 155.9946 156.2436 156.3092 156.6403 156.9451 157.5239 157.8313 158.0126 158.2479 158.3729 159.0770 159.5114 160.2910 162.4961 162.6072 164.7749 166.1336 169.3937 171.1258 172.1988 174.0993 176.4805 176.7658 177.4112 177.6812 178.7730 180.0518 181.7275 182.8229 185.0748 186.6557 186.9404 187.7763 188.2920 188.6540 188.9483 189.1202 189.8264 190.0603 191.2997 191.9600 192.3740 193.1558 193.2520 195.2256 195.8872 196.1851 198.4316 200.4609 200.9165 216.0801 225.7825 238.3142 245.7456 249.1245 257.8408 258.8764 259.8872 262.8039 459.2503 534.8823 541.1988 628.2050 630.0024 634.6112 637.1137 639.6222 639.7956 646.0297 646.1077 647.2561 894.2398 1197.0945 1199.4248 1204.2315 -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 -0.144656 -0.036110 0.716073 -0.297871 -0.533613 -0.325500 -0.169100 -0.092573 0.046271 -0.125661 -0.101691 0.222463 -0.258927 -0.244520 0.008501 -0.226829 0.096056 0.113456 0.060880 0.102729 0.102191 0.074149 0.066091 0.078592 0.105630 0.085663 0.088865 0.064703 0.086607 0.102259 0.077228 0.085826 0.090546 0.082273 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 16.1447 16.0361 14.2839 8.2979 8.5336 8.3255 7.1691 6.0926 5.9537 6.1257 6.1017 5.7775 6.2589 6.2445 5.9915 6.2268 0.9039 0.8865 0.9391 0.8973 0.8978 0.9259 0.9339 0.9214 0.8944 0.9143 0.9111 0.9353 0.9134 0.8977 0.9228 0.9142 0.9095 0.9177 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 -0.1447 -0.0361 0.7161 -0.2979 -0.5336 -0.3255 -0.1691 -0.0926 0.0463 -0.1257 -0.1017 0.2225 -0.2589 -0.2445 0.0085 -0.2268 0.0961 0.1135 0.0609 0.1027 0.1022 0.0741 0.0661 0.0786 0.1056 0.0857 0.0889 0.0647 0.0866 0.1023 0.0772 0.0858 0.0905 0.0823 2.3260 2.3650 5.4496 2.1462 2.0647 2.1613 3.0267 3.9558 3.8569 3.9643 3.8573 4.3389 3.9478 3.9483 3.9335 3.9176 1.0001 1.0153 1.0397 1.0056 1.0123 1.0124 1.0072 1.0067 1.0239 1.0085 1.0073 1.0037 1.0141 0.9910 0.9961 1.0180 1.0082 1.0095 2.3260 2.3650 5.4496 2.1462 2.0647 2.1613 3.0267 3.9558 3.8569 3.9643 3.8573 4.3389 3.9478 3.9483 3.9335 3.9176 1.0001 1.0153 1.0397 1.0056 1.0123 1.0124 1.0072 1.0067 1.0239 1.0085 1.0073 1.0037 1.0141 0.9910 0.9961 1.0180 1.0082 1.0095 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1736 0.9306 1.0184 1.1768 1.2012 1.9180 0.9593 0.8912 1.9918 0.8982 1.1037 0.9500 0.9860 0.9905 0.9412 0.9679 0.9892 0.9850 0.9885 0.9469 0.9918 0.9910 0.9869 0.9854 0.9865 0.9967 0.9937 0.9914 0.9684 0.9831 0.9936 0.9742 0.9885 0.9866 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 -0.016662534 -1772.203503843902 11.30871 -11.68484 -0.37614 7.59828 -7.45039 0.14789 -8.53978 7.30659 -1.23320 1.29774 3.29859