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 S P O O 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 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.953,.3767,1.3531;-2.4187,-.0475,.3145;-1.0628,.5576,.9498;-2.0126,-1.5772,.1357;-2.4295,.4438,-1.2112;4.785,-.7556,-.9565;5.0805,.7894,.488;4.375,.0585,-.1643;2.0182,-.3223,-.9026;.2417,.3934,.5898;2.9346,.1598,.0368;.665,-.1783,-.6009;1.172,.8698,1.5045;2.5134,.76,1.2174;2.3684,-.9646,-2.2146;-2.9841,-2.5413,-.2583;-2.9409,1.7202,-1.5813;-.0501,-.5269,-1.3307;.8399,1.3212,2.4289;3.2425,1.1352,1.9199;3.0758,-.3747,-2.7941;2.8144,-1.9471,-2.0728;1.467,-1.0873,-2.8124;-3.8961,-2.443,.3319;-2.5452,-3.5196,-.0829;-3.2258,-2.4394,-1.3167;-2.2279,2.5097,-1.3403;-3.8874,1.9265,-1.0807;-3.0972,1.6985,-2.6568; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1534.1141057138 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 5.880e-06 Time for diagonalization 0.296 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.468 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.953,.3767,1.3531;-2.4187,-.0475,.3145;-1.0628,.5576,.9498;-2.0126,-1.5772,.1357;-2.4295,.4438,-1.2112;4.785,-.7556,-.9565;5.0805,.7894,.488;4.375,.0585,-.1643;2.0182,-.3223,-.9026;.2417,.3934,.5898;2.9346,.1598,.0368;.665,-.1783,-.6009;1.172,.8698,1.5045;2.5134,.76,1.2174;2.3684,-.9646,-2.2146;-2.9841,-2.5413,-.2583;-2.9409,1.7202,-1.5813;-.0501,-.5269,-1.3307;.8399,1.3212,2.4289;3.2425,1.1352,1.9199;3.0758,-.3747,-2.7941;2.8144,-1.9471,-2.0728;1.467,-1.0873,-2.8124;-3.8961,-2.443,.3319;-2.5452,-3.5196,-.0829;-3.2258,-2.4394,-1.3167;-2.2279,2.5097,-1.3403;-3.8874,1.9265,-1.0807;-3.0972,1.6985,-2.6568; 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 4 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.953,.3767,1.3531;-2.4187,-.0475,.3145;-1.0628,.5576,.9498;-2.0126,-1.5772,.1357;-2.4295,.4438,-1.2112;4.785,-.7556,-.9565;5.0805,.7894,.488;4.375,.0585,-.1643;2.0182,-.3223,-.9026;.2417,.3934,.5898;2.9346,.1598,.0368;.665,-.1783,-.6009;1.172,.8698,1.5045;2.5134,.76,1.2174;2.3684,-.9646,-2.2146;-2.9841,-2.5413,-.2583;-2.9409,1.7202,-1.5813;-.0501,-.5269,-1.3307;.8399,1.3212,2.4289;3.2425,1.1352,1.9199;3.0758,-.3747,-2.7941;2.8144,-1.9471,-2.0728;1.467,-1.0873,-2.8124;-3.8961,-2.443,.3319;-2.5452,-3.5196,-.0829;-3.2258,-2.4394,-1.3167;-2.2279,2.5097,-1.3403;-3.8874,1.9265,-1.0807;-3.0972,1.6985,-2.6568; -1520.70245704 1534.11410571 -3054.81656276 -5138.27998135 2083.46341859 -3036.86362624 1516.16116919 2.00299525 72.000066037363 72.000066037363 144.000132074726 -108.026731793037 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.5755 -2103.7719 -525.2293 -524.8929 -524.8775 -524.1777 -524.1465 -399.1297 -282.4928 -281.6387 -281.6118 -281.4766 -281.1499 -280.6495 -280.3874 -280.3568 -279.9065 -218.1595 -184.9792 -162.4666 -162.3136 -162.3064 -134.7449 -134.7093 -134.6551 -37.2096 -33.8679 -32.5338 -32.2346 -32.1030 -27.8235 -25.5416 -25.0554 -24.2159 -23.0171 -22.7076 -22.6699 -22.0094 -20.4141 -19.8777 -18.9149 -18.2505 -18.1722 -17.9316 -17.6627 -17.2520 -16.5956 -16.3145 -16.1617 -16.0681 -15.5336 -15.3724 -15.0968 -14.8613 -14.4609 -14.3608 -14.1878 -13.9505 -13.3257 -13.0021 -12.7349 -12.5983 -12.2351 -11.9286 -11.6314 -11.2210 -11.1859 -10.8251 -9.9332 -9.7368 -9.6279 -9.3951 -0.2940 1.0739 1.9582 2.7902 2.9212 3.3508 3.4754 3.6027 3.7615 3.8568 4.0724 4.1634 4.8208 4.8524 5.0280 5.1710 5.2952 5.3960 5.4152 5.5340 5.7228 6.2551 6.3147 6.5358 6.6494 6.8490 7.0505 7.1776 7.4004 7.5341 7.7106 7.8489 7.9971 8.2034 8.2790 8.3228 8.6793 8.9056 9.1037 9.2548 9.4592 9.7933 9.8487 10.1117 10.3152 10.6476 10.7077 10.9611 11.1228 11.3389 11.4877 11.5200 11.5881 11.7735 11.8631 12.0344 12.1703 12.2080 12.4112 12.7670 12.9154 13.1241 13.1496 13.2864 13.4414 13.6224 13.6524 13.7007 14.0000 14.1139 14.1956 14.3453 14.4645 14.6168 14.7003 14.7476 14.8973 15.0461 15.2390 15.4452 15.5254 15.6979 16.0437 16.2192 16.3198 16.5524 16.7924 16.9284 17.3945 17.6133 17.7184 18.1438 18.2672 18.3955 18.5108 18.7181 18.9830 19.3044 19.4714 19.6705 19.8685 20.0706 20.1667 20.4373 20.6170 20.6727 20.9572 21.1434 21.3316 21.7375 22.0177 22.2289 22.3763 22.5288 22.7092 22.8561 22.9815 23.3844 23.6501 23.7927 23.9799 24.1566 24.3853 24.5868 24.8949 25.0689 25.2194 25.6853 25.7393 26.1544 26.3047 26.4684 26.6730 26.8412 27.1215 27.2726 27.4651 27.5608 27.7717 28.0289 28.2517 28.3400 28.6066 28.8509 29.0641 29.4858 29.6790 29.8845 30.1064 30.1124 30.4017 30.7949 30.8725 31.0380 31.3358 31.4726 31.7440 31.8890 32.1020 32.2487 32.6620 32.9178 33.2712 33.6010 34.0546 34.0693 34.3238 34.6907 34.9924 35.0717 35.4345 35.8228 35.9397 36.2782 36.4707 36.8626 37.1688 37.3208 37.9434 38.0522 38.1547 38.4645 38.5800 38.8191 39.0670 39.2221 39.3512 39.6264 39.9240 40.3192 40.5528 40.7587 40.9069 40.9870 41.1796 41.3575 41.6244 41.8064 41.9167 42.0621 42.1796 42.3437 42.6044 42.6725 43.1126 43.2002 43.4708 43.7425 43.8190 44.0620 44.2881 44.5801 44.7025 44.9212 45.0925 45.2383 45.4850 45.6648 45.9010 46.2383 46.5380 46.7364 46.9318 47.0637 47.3302 47.6758 47.8548 47.9642 48.1354 48.6047 48.8127 48.9541 49.1837 49.5017 49.6745 50.3020 50.5833 50.6452 51.3641 51.4685 51.6098 52.3939 52.8660 53.3134 53.4758 53.8359 54.0450 54.4535 54.6145 54.7467 55.4021 55.4445 55.6522 55.7130 56.2221 56.7526 56.9915 57.5702 57.7455 57.9096 58.0604 58.3650 58.4577 59.0553 59.6072 59.7385 60.2392 60.5666 60.8659 61.2508 61.6383 61.9097 62.4797 62.8257 63.1044 63.2675 63.5363 63.8777 64.2213 64.3298 64.5453 65.0684 65.4327 65.9208 66.2507 66.6053 66.9166 67.1413 67.9471 68.4547 68.6128 69.1931 69.6953 70.4201 71.0793 71.1342 71.3640 71.6385 71.7869 71.8878 72.1943 72.3877 72.5998 72.9731 74.0526 74.4054 74.9701 75.1780 75.2947 75.8415 75.9258 76.2588 76.5201 76.8059 76.9654 77.6111 77.6217 77.9409 78.1467 78.2728 78.3140 78.4785 78.7718 78.8464 78.9725 79.2575 80.0688 80.1857 80.2973 80.4113 80.7739 80.8910 81.3820 81.6168 81.7002 81.7953 81.9910 82.1910 82.4420 82.6516 82.6604 82.7569 83.1484 83.3299 83.4398 83.6608 83.8741 84.0944 84.3333 84.6689 84.8796 85.1002 85.2837 85.6703 85.8269 86.4372 86.6991 86.9113 87.1106 87.2848 87.8017 88.0625 88.3653 88.5605 88.9249 89.0633 89.4612 89.7519 89.8212 90.2324 90.5419 90.6883 90.8809 91.4515 91.7191 92.1324 92.1590 92.3109 92.4702 92.5657 92.9819 93.1178 93.6309 93.9295 94.4621 94.9846 95.1455 95.5326 95.6079 95.7993 96.1863 96.5052 96.6203 96.7156 97.0404 97.1913 97.9038 98.2940 98.3219 98.7051 99.3606 99.5176 99.7781 99.9110 100.1049 100.3588 100.4967 100.6556 100.8672 100.9107 101.0971 101.5311 102.0233 102.1196 102.6248 103.3403 103.4705 103.9814 104.3107 105.0709 105.2946 105.3607 105.5776 106.0843 106.2086 106.3783 106.6409 106.8669 107.2352 107.8432 108.0508 108.3481 108.7944 108.9984 109.3759 109.5808 110.4973 110.7924 110.9977 111.1953 111.3638 111.8005 111.9085 112.0185 112.2485 112.6772 113.0752 113.2415 113.4088 113.4863 113.9658 114.3519 114.9433 115.2244 115.7207 115.8595 116.1248 116.4423 116.6714 116.8243 116.9672 117.2200 117.3546 117.7820 117.9032 117.9586 118.0345 118.5496 119.0399 119.3072 119.8257 121.1005 121.2599 121.8535 122.8525 123.5583 123.6758 124.1530 124.4766 125.0907 125.5848 125.6808 125.9277 126.3105 126.7162 126.8255 127.3376 127.4135 127.9706 129.0025 129.9401 130.6723 131.0051 131.2011 131.3879 131.8726 132.2440 132.4339 132.6988 133.1232 133.4963 134.1650 134.9118 135.7080 135.8758 136.1230 136.4113 136.5411 136.9050 137.0952 137.7233 138.1179 138.4966 138.5432 138.9784 139.3222 140.4433 140.6495 141.0698 141.2632 141.6669 141.9890 142.1158 142.6123 142.6811 142.9034 143.0868 143.6961 143.7702 143.8864 144.9741 145.0547 145.3634 145.5807 145.9239 146.3183 146.6155 146.8330 146.9567 147.2571 147.2854 147.4967 147.9242 148.2546 148.7957 149.1314 149.9101 150.1236 150.6807 150.8282 150.9168 151.3704 152.1801 152.3645 152.5233 152.6967 153.3115 154.0270 154.3567 154.7283 154.8835 155.5222 155.9042 156.2686 156.5419 156.9197 158.0587 159.6016 160.3400 160.8094 161.4596 162.7414 163.0439 163.4233 163.7078 165.6965 166.1834 167.2560 167.7860 168.6642 169.7217 171.5014 172.4617 173.5219 174.9493 175.4819 176.8140 178.0589 178.1114 178.8444 179.9791 180.0441 180.2895 182.3683 183.3980 183.8789 184.4059 184.6607 186.0453 186.6479 187.2817 188.2941 188.6004 189.3647 189.7006 189.8472 190.8563 191.1429 191.4331 192.4329 192.5020 196.7108 197.1505 197.3108 198.9011 199.4128 201.9048 202.1845 203.2880 205.3821 206.2222 206.9216 216.4982 230.0332 230.8686 246.3951 246.6304 259.5469 444.1548 526.2337 618.0480 630.1303 632.0749 634.6728 636.8518 642.2809 642.4029 648.2485 655.4208 891.3750 1199.4514 1200.7778 1202.2670 1203.4737 1208.4345 -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 S P O O 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 -0.343398 0.649781 -0.274680 -0.306136 -0.314051 -0.335838 -0.340420 0.497650 -0.056893 0.213084 -0.038947 -0.048069 -0.168885 -0.061078 -0.193226 -0.121773 -0.112394 0.089133 0.135098 0.147545 0.108364 0.112688 0.074709 0.112568 0.119936 0.113628 0.113005 0.114148 0.114450 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 S P O O 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 16.3434 14.3502 8.2747 8.3061 8.3141 8.3358 8.3404 6.5024 6.0569 5.7869 6.0389 6.0481 6.1689 6.0611 6.1932 6.1218 6.1124 0.9109 0.8649 0.8525 0.8916 0.8873 0.9253 0.8874 0.8801 0.8864 0.8870 0.8859 0.8856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3434 0.6498 -0.2747 -0.3061 -0.3141 -0.3358 -0.3404 0.4976 -0.0569 0.2131 -0.0389 -0.0481 -0.1689 -0.0611 -0.1932 -0.1218 -0.1124 0.0891 0.1351 0.1475 0.1084 0.1127 0.0747 0.1126 0.1199 0.1136 0.1130 0.1141 0.1144 2.1246 5.5408 2.1967 2.1013 2.0571 1.8926 1.9085 4.1396 3.9967 3.9625 3.8793 3.8172 4.0290 4.0070 3.9292 3.8585 3.8572 1.0450 1.0119 1.0224 1.0008 1.0000 1.0059 1.0061 0.9902 0.9888 0.9871 1.0105 0.9904 2.1246 5.5408 2.1967 2.1013 2.0571 1.8926 1.9085 4.1396 3.9967 3.9625 3.8793 3.8172 4.0290 4.0070 3.9292 3.8585 3.8572 1.0450 1.0119 1.0224 1.0008 1.0000 1.0059 1.0061 0.9902 0.9888 0.9871 1.0105 0.9904 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 2.0143 1.1076 1.1681 1.1193 1.0356 0.8909 0.8887 0.1983 1.5651 1.5777 0.9433 1.3762 1.4388 0.9542 1.3769 1.3945 1.4173 0.9347 1.4981 0.9715 0.9286 0.9821 0.9693 0.9942 0.9710 0.9793 0.9796 0.9794 0.9696 0.9799 0 1 1 2 1 3 1 4 2 9 3 15 4 16 5 6 5 7 6 7 7 10 8 10 8 11 8 14 9 11 9 12 10 13 11 17 12 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 16 26 16 27 16 28 -0.012618706 -1520.715075750811 -4.42923 3.01496 -1.41427 -3.40641 3.15871 -0.24770 -10.61421 9.57234 -1.04188 1.77398 4.50911