Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 316.2225063999998 AuxInfo=1/0/N:21,22,19,20,16,14,15,17,18,13,12,11,2,3,10,9,8,7,6,4,5,1/E:(3,4)(8,9)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,20.1,21.1/rA:31nSFFO1O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;s1;;s1;s6;;;s1s8s9;s6s9s10;s7;s6;s10;s14s15;s2s13;s3s13;s17;s18;s15;s19s20;s7;s14;s16;s19;s20;s21;s21;s21;s22;/rC:-.8468,-1.8968,-.3692;-.3747,1.2148,1.5281;-4.1247,-.7734,-.423;-.5707,-3.2171,.1271;-1.5114,-1.6246,-1.6149;2.0986,.3877,-.8978;-1.708,-1.1119,.8251;.9191,-.0788,-1.3028;1.5988,-1.1535,.5747;3.6716,.0285,.8421;.6867,-.9934,-.3853;2.5139,-.2653,.2472;-2.2192,.168,.5494;2.8403,1.3569,-1.4739;4.4075,.964,.3048;4.0169,1.665,-.8762;-1.5452,1.3343,.8949;-3.4406,.3127,-.1025;-2.0423,2.5915,.6249;-3.9624,1.5555,-.4062;5.7054,1.306,.9619;-3.2564,2.6891,-.0373;-1.3479,-1.2831,1.7561;2.4459,1.8167,-2.3682;4.651,2.433,-1.2941;-1.486,3.4694,.9221;-4.9117,1.6267,-.9182;5.8889,.646,1.8054;5.6974,2.3372,1.3203;6.5344,1.2175,.2575;-3.66,3.6657,-.2665; 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 1179 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 819 ENuc 2042.2971811348 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 1.104e-05 Time for diagonalization 0.273 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.138 sec Total time needed 0.414 sec 16 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 316.2225063999998 AuxInfo=1/0/N:21,22,19,20,16,14,15,17,18,13,12,11,2,3,10,9,8,7,6,4,5,1/E:(3,4)(8,9)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,20.1,21.1/rA:31nSFFO1O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;s1;;s1;s6;;;s1s8s9;s6s9s10;s7;s6;s10;s14s15;s2s13;s3s13;s17;s18;s15;s19s20;s7;s14;s16;s19;s20;s21;s21;s21;s22;/rC:-.8468,-1.8968,-.3692;-.3747,1.2148,1.5281;-4.1247,-.7734,-.423;-.5707,-3.2171,.1271;-1.5114,-1.6246,-1.6149;2.0986,.3877,-.8978;-1.708,-1.1119,.8251;.9191,-.0788,-1.3028;1.5988,-1.1535,.5747;3.6716,.0285,.8421;.6867,-.9934,-.3853;2.5139,-.2653,.2472;-2.2192,.168,.5494;2.8403,1.3569,-1.4739;4.4075,.964,.3048;4.0169,1.665,-.8762;-1.5452,1.3343,.8949;-3.4406,.3127,-.1025;-2.0423,2.5915,.6249;-3.9624,1.5555,-.4062;5.7054,1.306,.9619;-3.2564,2.6891,-.0373;-1.3479,-1.2831,1.7561;2.4459,1.8167,-2.3682;4.651,2.433,-1.2941;-1.486,3.4694,.9221;-4.9117,1.6267,-.9182;5.8889,.646,1.8054;5.6974,2.3372,1.3203;6.5344,1.2175,.2575;-3.66,3.6657,-.2665; 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 4 316.2225063999998 AuxInfo=1/0/N:21,22,19,20,16,14,15,17,18,13,12,11,2,3,10,9,8,7,6,4,5,1/E:(3,4)(8,9)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,20.1,21.1/rA:31nSFFO1O1NNN2N2N2C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;s1;;s1;s6;;;s1s8s9;s6s9s10;s7;s6;s10;s14s15;s2s13;s3s13;s17;s18;s15;s19s20;s7;s14;s16;s19;s20;s21;s21;s21;s22;/rC:-.8468,-1.8968,-.3692;-.3747,1.2148,1.5281;-4.1247,-.7734,-.423;-.5707,-3.2171,.1271;-1.5114,-1.6246,-1.6149;2.0986,.3877,-.8978;-1.708,-1.1119,.8251;.9191,-.0788,-1.3028;1.5988,-1.1535,.5747;3.6716,.0285,.8421;.6867,-.9934,-.3853;2.5139,-.2653,.2472;-2.2192,.168,.5494;2.8403,1.3569,-1.4739;4.4075,.964,.3048;4.0169,1.665,-.8762;-1.5452,1.3343,.8949;-3.4406,.3127,-.1025;-2.0423,2.5915,.6249;-3.9624,1.5555,-.4062;5.7054,1.306,.9619;-3.2564,2.6891,-.0373;-1.3479,-1.2831,1.7561;2.4459,1.8167,-2.3682;4.651,2.433,-1.2941;-1.486,3.4694,.9221;-4.9117,1.6267,-.9182;5.8889,.646,1.8054;5.6974,2.3372,1.3203;6.5344,1.2175,.2575;-3.66,3.6657,-.2665; -1484.85426427 2042.29718113 -3527.15144540 -6095.32173076 2568.17028535 -2964.74471103 1479.89044676 2.00335418 82.999944427629 82.999944427629 165.999888855258 -117.691980109902 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.1197 -675.4022 -675.0129 -523.2796 -523.2688 -396.1574 -393.9267 -393.8016 -393.2846 -392.7678 -282.9922 -282.7021 -282.6062 -282.4301 -282.2462 -282.1776 -281.4854 -280.9956 -280.5747 -280.3170 -280.2425 -280.2324 -223.7557 -168.1107 -168.0547 -168.0047 -37.3287 -37.0400 -34.2496 -33.7459 -30.7605 -30.2456 -29.3823 -29.2291 -27.1899 -26.9928 -25.7392 -24.2324 -24.1710 -23.8445 -22.5187 -21.7973 -20.9172 -20.7775 -20.7247 -19.7629 -18.8474 -18.7691 -18.1622 -17.8272 -17.6530 -17.5239 -17.2239 -16.6892 -16.6187 -16.3705 -16.1223 -15.9816 -15.8888 -15.6543 -15.2752 -15.2245 -14.8640 -14.2938 -13.8815 -13.8358 -13.5973 -13.3772 -13.1697 -13.1242 -13.0001 -12.9745 -12.3527 -11.7778 -11.5533 -11.4236 -11.2667 -10.9642 -10.6692 -10.1803 -9.8895 -9.5512 -9.4614 -0.2193 0.7464 1.0464 1.5252 2.1960 2.8256 2.9842 3.4140 3.5447 3.8779 4.4683 4.4966 4.6127 4.7056 4.8065 4.9548 5.0437 5.0697 5.2365 5.4171 5.5723 5.6897 5.8307 6.0860 6.3140 6.4073 6.8230 6.9704 7.0584 7.2417 7.4296 7.7083 7.8502 7.9628 8.0297 8.1322 8.3073 8.3951 8.5758 8.6936 8.7983 8.8349 9.0262 9.2387 9.3024 9.6574 9.7303 9.9593 10.2695 10.4289 10.5543 10.6980 10.7879 10.9423 11.1811 11.2088 11.3037 11.3799 11.6078 11.7359 11.8679 12.0818 12.2416 12.2708 12.3531 12.5134 12.6583 12.7849 12.8167 12.9051 13.0139 13.3290 13.4651 13.4762 13.7695 13.8033 14.0012 14.0249 14.1473 14.2670 14.4380 14.4897 14.5380 14.6159 14.7385 14.8365 15.1684 15.3755 15.4540 15.5687 15.7797 15.9005 16.1765 16.2442 16.4898 16.6222 16.8481 16.9864 17.1999 17.2801 17.5268 17.5931 17.7147 18.1260 18.3794 18.4785 18.6465 18.9893 19.2983 19.4092 19.5526 19.7485 19.8966 20.0840 20.1804 20.4397 20.5288 20.6433 20.8020 20.8251 21.1433 21.1931 21.3869 21.5930 21.6398 22.0089 22.0686 22.3981 22.6491 22.7771 23.0006 23.2145 23.2887 23.6970 23.8989 24.2376 24.4008 24.4426 24.7656 24.8640 25.0994 25.1717 25.4271 25.5457 25.6478 26.0546 26.0748 26.1429 26.2706 26.5028 26.7056 27.1865 27.4110 27.4882 27.5540 27.7591 27.8313 27.9280 28.2288 28.4313 28.7187 28.7925 28.9386 29.1312 29.3885 29.6168 29.8675 30.0143 30.1658 30.6030 30.7958 31.0340 31.0950 31.2221 31.4128 31.6196 31.7290 31.8977 32.6356 32.7800 32.8508 32.9447 33.1618 33.6614 34.0019 34.1315 34.3346 34.5119 34.8500 35.1476 35.4490 35.6122 35.8853 35.9558 36.2302 36.3454 36.4724 36.4981 36.8358 37.0416 37.1956 37.5318 37.9042 37.9890 38.2561 38.6330 38.7630 39.1041 39.4124 39.7056 39.8444 39.9460 40.1916 40.2210 40.2629 40.4898 40.6313 40.7736 41.0120 41.1587 41.3815 41.6434 41.7237 42.0870 42.2528 42.4032 42.5117 42.7832 42.7840 43.0917 43.3706 43.5158 43.7920 44.1540 44.1860 44.3140 44.5426 44.8565 44.9249 45.0565 45.1917 45.3808 45.6223 45.9600 46.0927 46.2030 46.6051 46.7745 46.8460 47.3668 47.5470 47.7239 47.9941 48.3245 48.4872 48.6694 48.8361 48.9998 49.3560 49.4823 49.8621 50.1700 50.3454 50.6578 50.9039 51.0883 51.1691 51.4188 51.8812 52.0039 52.1912 53.1857 53.5037 54.1236 54.2871 54.3977 54.7994 55.0667 55.1271 55.6844 55.9425 56.1570 56.3463 56.6285 56.7249 57.3129 57.5365 57.6348 57.8383 58.0952 58.3591 58.5568 59.2187 59.5607 59.8353 60.2413 60.5197 60.8100 61.2545 61.7310 61.8090 62.0015 62.2576 62.8311 62.8561 63.4554 63.6505 63.9340 64.2648 64.6391 64.7370 64.8048 64.9068 65.7911 65.8419 65.9527 66.0690 66.3841 66.7180 66.9060 67.0736 67.6353 68.0119 68.2178 68.4626 68.7399 68.9424 69.2394 69.3209 69.5064 69.6722 70.0954 70.2932 70.5950 70.8171 70.8999 71.3812 71.5583 71.8678 72.2313 73.0117 73.4004 73.7084 74.1561 74.4444 74.9062 75.1489 75.5434 75.7004 75.9850 76.2982 76.5112 76.6932 76.8656 77.4148 77.8089 78.0294 78.0722 78.2641 78.6439 78.7412 79.1980 79.5569 79.7292 79.7993 80.0791 80.2712 80.4215 80.6171 80.7435 81.0695 81.3760 81.4832 81.5156 81.8263 81.9610 82.1341 82.2645 82.4047 82.5061 82.6242 82.8817 83.0908 83.2776 83.5877 83.9431 84.1136 84.1954 84.3573 84.5113 84.9996 85.0841 85.3290 85.5579 85.6121 85.7296 85.9709 86.0949 86.2301 86.5888 86.7068 86.9746 87.1312 87.2034 87.3232 87.6326 87.8302 87.9286 88.2732 88.4125 88.7423 88.9448 88.9944 89.2984 89.3430 89.5944 89.9138 90.0155 90.4695 90.5161 90.6440 90.9230 90.9826 91.1987 91.3373 91.7759 91.8758 91.9906 92.4547 92.5837 92.6816 92.8251 92.9667 93.2439 93.3226 93.4876 93.7823 93.8497 94.0325 94.2372 94.5766 94.8171 94.9430 95.3315 95.5233 95.7193 95.9812 96.1682 96.2969 96.6752 96.9138 97.1444 97.2147 97.5828 97.6044 97.8543 97.8718 98.2568 98.5673 98.7708 98.9818 99.2153 99.4170 99.7752 100.0952 100.3375 100.4336 100.9964 101.3775 101.6634 102.0756 102.5449 102.7022 103.0355 103.4997 103.7247 103.8213 104.2272 104.5539 104.8375 105.1097 105.1743 105.2572 105.3942 105.7280 105.8228 106.0869 106.1511 106.5667 106.8930 107.0159 107.1714 107.4470 107.7996 108.1478 108.4496 108.5624 108.6694 109.2055 109.7281 109.8440 110.0887 110.2719 110.3134 110.4941 110.8638 111.2067 111.5003 111.8402 111.9697 112.5535 113.0389 113.2343 113.6663 113.8550 113.9243 114.1513 114.3486 114.4557 114.6851 114.8619 115.0579 115.1059 115.2690 115.9800 116.2595 116.8714 117.0144 117.1206 117.4044 117.6000 117.7565 117.8467 117.9890 118.3617 118.6936 119.3232 119.5675 120.0715 120.3978 120.7429 120.8888 121.0503 121.2147 121.7050 122.2494 122.6077 123.3641 123.8165 123.9603 124.2905 125.7081 125.8895 126.1478 126.9473 127.2298 127.5043 128.0492 128.3719 128.6185 128.7181 129.3776 129.8478 129.9446 129.9522 130.4970 130.6475 131.3454 131.5155 131.7160 132.4319 132.5796 133.0831 133.3233 133.6973 133.8983 134.0803 134.1260 134.2376 134.7834 135.2542 135.5933 136.2786 136.5693 136.6904 136.9096 137.7535 138.7214 139.0584 139.2759 140.0167 140.4325 140.6112 140.8096 141.1145 141.2700 141.4045 142.1088 142.3921 142.4318 142.5210 142.6876 142.8313 143.0145 143.1113 143.2467 143.3695 143.4433 143.6488 144.0973 144.2986 144.8007 145.1407 145.3324 145.6278 145.6846 145.9556 146.1197 146.3753 146.4612 146.9210 147.3858 147.4692 147.8311 147.8755 148.0153 148.5476 148.6797 149.0749 149.8560 150.5670 150.8286 150.9993 151.0711 151.5142 151.7235 152.1163 152.5138 153.3757 153.7780 153.8257 154.4121 154.8144 155.1319 155.4081 155.6757 155.9185 156.4611 156.6820 157.9198 158.1501 158.4365 159.0287 159.7344 160.2908 160.7375 161.3002 162.1626 163.1307 164.1588 164.4174 166.1668 166.7474 166.8443 168.6598 172.1547 174.5706 175.0102 175.8654 176.5271 176.7501 177.0541 177.7816 179.0647 185.4882 186.2041 187.1830 187.3650 188.1774 189.0195 189.4727 189.5799 189.8978 190.2237 191.2051 191.8994 192.4975 193.1433 195.5083 196.2759 196.9467 197.4449 199.4275 200.9330 205.1108 206.1349 206.1831 210.2408 212.6542 213.9864 216.6018 229.9657 230.8982 235.3632 235.6773 241.1355 241.7171 247.7222 247.9730 248.8415 249.4533 259.6901 264.0345 277.6645 614.0095 619.2734 627.7832 629.8132 630.2879 631.9482 632.8221 634.7669 636.0913 643.2904 644.3584 648.4615 653.3974 881.3681 886.2139 889.5635 893.6653 902.1863 1192.8017 1200.4616 1564.2216 1565.1412 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.843220 -0.197490 -0.169717 -0.426094 -0.424379 0.146850 -0.198533 -0.287897 -0.261695 -0.262640 0.039810 0.247511 0.025300 0.017734 0.150700 -0.165516 0.196008 0.229011 -0.153436 -0.144577 -0.238365 -0.103866 0.157969 0.158017 0.132304 0.125315 0.125630 0.111380 0.098214 0.096818 0.132416 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 15.1568 9.1975 9.1697 8.4261 8.4244 6.8532 7.1985 7.2879 7.2617 7.2626 5.9602 5.7525 5.9747 5.9823 5.8493 6.1655 5.8040 5.7710 6.1534 6.1446 6.2384 6.1039 0.8420 0.8420 0.8677 0.8747 0.8744 0.8886 0.9018 0.9032 0.8676 16.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8432 -0.1975 -0.1697 -0.4261 -0.4244 0.1468 -0.1985 -0.2879 -0.2617 -0.2626 0.0398 0.2475 0.0253 0.0177 0.1507 -0.1655 0.1960 0.2290 -0.1534 -0.1446 -0.2384 -0.1039 0.1580 0.1580 0.1323 0.1253 0.1256 0.1114 0.0982 0.0968 0.1324 5.8914 1.0961 1.1431 2.0958 2.0735 3.3781 3.0461 2.7781 3.0498 3.0574 4.1500 4.2609 3.6779 3.9992 3.8805 3.8898 4.0406 4.1369 3.9392 3.9200 3.9026 3.9011 1.0413 1.0057 1.0030 1.0065 1.0078 1.0199 0.9983 0.9984 0.9969 5.8914 1.0961 1.1431 2.0958 2.0735 3.3781 3.0461 2.7781 3.0498 3.0574 4.1500 4.2609 3.6779 3.9992 3.8805 3.8898 4.0406 4.1369 3.9392 3.9200 3.9026 3.9011 1.0413 1.0057 1.0030 1.0065 1.0078 1.0199 0.9983 0.9984 0.9969 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.9518 1.8959 1.0310 0.8883 1.0267 1.1048 0.9665 1.1369 1.1973 0.9000 0.9687 1.5539 1.4140 1.5584 1.3566 1.5990 1.3354 1.3429 1.6307 0.9638 1.2016 0.9407 0.9715 1.4660 1.4576 1.4014 0.9736 1.3991 0.9754 0.9986 0.9765 0.9811 0.9678 0 3 0 4 0 6 0 10 1 16 2 17 5 7 5 11 5 13 6 12 6 22 7 10 8 10 8 11 9 11 9 14 12 16 12 17 13 15 13 23 14 15 14 20 15 24 16 18 17 19 18 21 18 25 19 21 19 26 20 27 20 28 20 29 21 30 -0.015221992 -1484.869486257999 17.06235 -15.50083 1.56152 14.27370 -10.88846 3.38524 0.29198 -0.33747 -0.04549 3.72830 9.47659