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:-2.3104,-1.1241,1.3986;-2.3796,.0383,-.1222;-1.1172,-.0347,-1.1376;-3.5718,-.1693,-1.1521;-2.4415,1.6044,.1518;4.7745,1.4261,.0342;4.5732,-.1526,1.4548;4.1382,.5457,.5684;2.2015,-.9403,.1281;.1776,.1016,-.6918;2.7709,.3366,.1297;.8812,-1.0254,-.3057;.7609,1.3582,-.6823;2.0768,1.4668,-.2829;2.9025,-2.2042,.5263;-3.9711,-1.4806,-1.5749;-3.1895,2.1398,1.2525;.4022,-1.9945,-.3522;.2087,2.233,-.9962;2.5495,2.4385,-.2733;2.3393,-3.0611,.1628;3.9105,-2.2739,.1209;2.9742,-2.2943,1.6099;-3.1522,-2.0019,-2.07;-4.784,-1.3411,-2.2817;-4.323,-2.071,-.7298;-2.8318,1.7368,2.1988;-4.2528,1.9296,1.1432;-3.0327,3.2144,1.2352; 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 1539.6853620096 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 5.958e-06 Time for diagonalization 0.191 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.286 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:-2.3104,-1.1241,1.3986;-2.3796,.0383,-.1222;-1.1172,-.0347,-1.1376;-3.5718,-.1693,-1.1521;-2.4415,1.6044,.1518;4.7745,1.4261,.0342;4.5732,-.1526,1.4548;4.1382,.5457,.5684;2.2015,-.9403,.1281;.1776,.1016,-.6918;2.7709,.3366,.1297;.8812,-1.0254,-.3057;.7609,1.3582,-.6823;2.0768,1.4668,-.2829;2.9025,-2.2042,.5263;-3.9711,-1.4806,-1.5749;-3.1895,2.1398,1.2525;.4022,-1.9945,-.3522;.2087,2.233,-.9962;2.5495,2.4385,-.2733;2.3393,-3.0611,.1628;3.9105,-2.2739,.1209;2.9742,-2.2943,1.6099;-3.1522,-2.0019,-2.07;-4.784,-1.3411,-2.2817;-4.323,-2.071,-.7298;-2.8318,1.7368,2.1988;-4.2528,1.9296,1.1432;-3.0327,3.2144,1.2352; 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 cpcm smd true smdsolvent "WATER" 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:-2.3104,-1.1241,1.3986;-2.3796,.0383,-.1222;-1.1172,-.0347,-1.1376;-3.5718,-.1693,-1.1521;-2.4415,1.6044,.1518;4.7745,1.4261,.0342;4.5732,-.1526,1.4548;4.1382,.5457,.5684;2.2015,-.9403,.1281;.1776,.1016,-.6918;2.7709,.3366,.1297;.8812,-1.0254,-.3057;.7609,1.3582,-.6823;2.0768,1.4668,-.2829;2.9025,-2.2042,.5263;-3.9711,-1.4806,-1.5749;-3.1895,2.1398,1.2525;.4022,-1.9945,-.3522;.2087,2.233,-.9962;2.5495,2.4385,-.2733;2.3393,-3.0611,.1628;3.9105,-2.2739,.1209;2.9742,-2.2943,1.6099;-3.1522,-2.0019,-2.07;-4.784,-1.3411,-2.2817;-4.323,-2.071,-.7298;-2.8318,1.7368,2.1988;-4.2528,1.9296,1.1432;-3.0327,3.2144,1.2352; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1736 GEPOL Volume 1770.6374 GEPOL Surface-area 1007.1392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1520.71112721 1539.68536201 -3060.39648922 -5150.02614724 2089.62965802 -0.02646883 -3036.83167766 1516.12055045 2.00302784 72.000071253746 72.000071253746 144.000142507491 -108.017021867633 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 -2419.5120 -2103.5642 -524.9331 -524.6210 -524.6125 -524.6010 -524.5789 -399.4645 -282.0949 -281.4400 -281.0263 -281.0254 -280.9110 -280.4745 -280.1320 -280.0994 -279.5122 -218.1005 -184.7775 -162.4071 -162.2524 -162.2502 -134.5299 -134.5080 -134.4653 -37.5583 -33.5643 -32.5681 -32.1828 -31.7685 -27.6951 -25.4028 -24.8173 -23.8977 -22.7514 -22.4674 -22.1221 -21.7678 -20.1281 -19.8923 -18.7361 -18.2318 -18.1811 -17.6688 -17.5392 -17.2316 -16.4306 -16.0809 -15.7738 -15.5227 -15.1869 -15.1092 -15.0151 -14.5417 -14.3898 -14.0428 -13.7745 -13.3204 -12.9067 -12.7824 -12.4062 -12.0740 -11.9064 -11.6973 -11.6568 -11.5718 -11.3857 -11.3030 -9.8110 -9.6591 -9.4802 -9.3855 -0.4654 1.3013 1.8582 3.1036 3.2282 3.4440 3.7841 3.9283 4.2115 4.2526 4.3031 4.6491 5.0864 5.3100 5.4037 5.5431 5.6493 5.8397 5.8746 6.0525 6.0730 6.3924 6.4209 6.7804 6.8654 7.0944 7.3253 7.5673 7.6432 7.7544 7.9571 8.1152 8.2487 8.5196 8.5272 8.6384 8.8314 9.2083 9.2990 9.4707 9.6711 9.8534 9.9680 10.2945 10.4561 10.8576 10.9572 10.9950 11.2559 11.4117 11.5390 11.6479 11.7467 11.9292 12.0342 12.1891 12.4462 12.5647 12.8645 12.9307 13.1938 13.2500 13.3632 13.5836 13.6953 13.7437 14.1018 14.1815 14.2405 14.3920 14.5929 14.7041 14.8014 14.9212 15.0142 15.1817 15.2966 15.4172 15.4853 15.5801 15.7371 15.8686 16.2621 16.3389 16.3801 16.6187 16.8295 16.9172 17.1234 17.4938 17.6871 18.0624 18.3153 18.3973 18.7256 18.7901 19.1208 19.2102 19.2767 19.5656 19.8178 20.0935 20.1330 20.2628 20.6206 20.7153 20.9412 21.1609 21.3452 21.6124 21.9583 22.1525 22.2830 22.4608 22.6084 22.9261 23.0594 23.3107 23.7500 23.8699 24.1968 24.4945 24.6939 24.9487 24.9876 25.4093 25.6045 25.7476 25.9747 26.1926 26.5080 26.7830 26.9063 26.9492 27.1453 27.3945 27.5594 27.9873 28.2841 28.5071 28.6094 28.7752 29.0836 29.3837 29.4703 29.5046 30.0079 30.1781 30.3495 30.5462 30.7105 30.8619 31.0155 31.1608 31.2709 31.4584 31.8608 32.0581 32.3708 32.6050 32.9314 33.1418 33.5470 33.9374 33.9884 34.4769 34.6175 34.9316 35.1283 35.2489 35.7757 36.3065 36.4278 36.6660 36.7550 36.8470 37.1699 37.3674 37.8154 38.1249 38.3142 38.7238 38.9527 39.1793 39.2695 39.4283 39.7150 40.1538 40.3422 40.6089 40.8924 41.0707 41.2344 41.4372 41.4960 41.7626 41.8349 42.0312 42.2811 42.4016 42.6046 42.6710 42.9799 43.1248 43.2835 43.6740 43.7575 43.9345 44.0759 44.2735 44.3448 44.4962 44.8512 44.9632 45.1696 45.2746 45.4502 45.8181 46.0890 46.3568 46.5492 46.7785 46.9783 47.3258 47.5630 47.8349 47.9770 48.4220 48.7478 48.8429 49.0262 49.0958 49.2342 49.6303 49.8980 50.0641 50.3722 51.0517 51.2066 51.5950 51.9064 52.0808 52.5229 52.9487 53.6265 54.2480 54.3846 54.7618 54.8959 55.0615 55.2769 55.3834 55.5066 55.9598 56.5469 56.6845 56.9043 57.1132 57.5213 57.9040 58.0523 58.3210 58.6615 59.1095 59.6950 59.9958 60.2538 60.5428 60.9363 61.3507 61.4808 61.9743 62.3487 62.5265 62.8037 63.0873 63.5434 63.8022 64.4793 64.6725 64.8877 65.0416 65.1276 65.6593 66.2147 66.6221 66.8877 67.6622 67.7449 68.3107 68.6862 69.3502 69.5410 69.7377 70.6716 71.2514 71.5361 71.7556 71.9558 72.1841 72.3052 72.4779 72.7029 73.4845 73.8687 74.2492 74.7078 75.2967 75.3475 75.6352 75.8507 76.3549 76.6030 76.7481 77.0111 77.1281 77.4553 77.7473 77.8574 78.3152 78.7628 78.8771 78.9271 79.0376 79.0631 79.4312 79.9652 80.0697 80.6459 80.7954 81.0992 81.2588 81.4674 81.7557 81.8527 82.0963 82.1563 82.4949 82.6736 82.8276 83.0040 83.2099 83.5389 83.5719 83.7865 83.9433 84.2312 84.2975 84.5936 84.6852 85.0325 85.3600 85.5657 85.8581 86.3097 86.6800 86.7087 87.0960 87.2654 87.7472 87.8083 88.1741 88.4058 88.5849 88.7515 89.2810 89.4292 89.4533 89.9547 90.1390 90.3604 90.8033 91.2667 91.6343 92.0068 92.1842 92.6843 92.8892 92.9276 92.9892 93.1424 93.2640 93.7581 94.3331 94.4650 95.2940 95.8978 96.0263 96.3235 96.5858 96.6854 96.7510 97.0213 97.1273 97.3862 97.5572 97.8581 98.2716 98.4159 98.4599 99.3922 99.7645 99.8648 100.1122 100.4513 100.6082 100.7242 101.0489 101.2826 101.3586 101.7498 101.9679 102.3541 102.4736 103.3271 103.4740 103.8544 104.3683 104.4510 104.8095 105.6399 106.1513 106.2384 106.4869 106.5233 106.6309 106.8646 107.4433 107.5088 107.6766 107.8432 108.2215 108.8142 109.1523 109.4826 109.8215 110.4668 111.1823 111.2804 111.5937 111.8150 112.0263 112.5120 112.6135 112.6731 112.7791 113.2289 113.3915 114.0106 114.0944 114.2752 114.3373 115.1778 115.3728 115.9650 116.0719 116.3548 116.6393 116.7038 117.0553 117.1677 117.3294 117.4265 117.5471 118.2163 118.5167 118.5407 118.7655 119.3112 120.0067 120.1961 120.7900 121.2483 121.6074 122.9241 123.2542 124.0724 124.2987 124.7534 124.9086 125.5461 125.8577 126.1273 126.3830 126.7609 126.8652 127.3431 127.4616 127.9463 129.2615 129.7537 130.7172 130.9916 131.2738 131.6033 131.9464 132.3967 132.6829 132.7996 133.1795 133.5908 133.9727 134.2913 135.4298 136.4004 136.5488 136.6871 136.7547 137.4424 137.5543 137.8883 138.2590 138.6829 139.3740 139.5087 139.8035 140.5059 140.7661 141.0573 141.3452 141.9699 142.0604 142.3364 142.5239 142.7616 143.0655 143.3143 143.7104 143.8689 144.4309 145.2858 145.5746 145.7524 146.0876 146.3364 146.6426 146.9289 147.0143 147.2641 147.4480 147.5302 147.6323 147.9600 148.1885 148.3593 149.3529 149.7543 150.0038 150.5763 151.3166 151.3800 151.8494 152.0725 152.5681 153.1270 153.2309 153.3517 154.1600 154.4036 154.6967 155.0903 155.5478 155.8337 156.1731 156.4930 156.9832 158.2553 159.6625 160.4108 160.8630 160.9108 162.3685 162.6831 163.2928 163.5063 165.4565 166.5839 167.1655 167.5950 169.2936 169.6426 171.1401 172.1230 173.4497 175.3507 175.4706 176.4988 177.1090 178.0870 179.0697 179.2064 179.6514 181.2620 182.4862 183.0761 183.8544 184.6037 185.0114 186.4935 186.6422 187.0979 187.5154 188.7646 189.1880 189.5908 190.3661 190.5072 190.6805 191.0401 191.6925 194.7332 195.4221 196.3218 198.0233 198.3029 198.7581 201.2333 201.5420 202.5583 203.3989 204.2213 205.2369 215.8983 229.2441 231.7035 246.8439 247.1342 258.4258 442.2398 520.5298 617.3050 629.8997 632.5144 634.0543 636.9476 642.1026 642.2064 647.7901 655.3974 890.3767 1200.0892 1200.3334 1201.4998 1201.6988 1207.6704 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 -0.446503 0.772753 -0.352176 -0.339122 -0.344399 -0.396424 -0.385324 0.545066 -0.049572 0.253514 0.067914 -0.125766 -0.156145 -0.123291 -0.216368 -0.114077 -0.115599 0.134643 0.159181 0.157392 0.098502 0.116672 0.111552 0.128740 0.132232 0.112572 0.114324 0.129970 0.129740 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 16.4465 14.2272 8.3522 8.3391 8.3444 8.3964 8.3853 6.4549 6.0496 5.7465 5.9321 6.1258 6.1561 6.1233 6.2164 6.1141 6.1156 0.8654 0.8408 0.8426 0.9015 0.8833 0.8884 0.8713 0.8678 0.8874 0.8857 0.8700 0.8703 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 -0.4465 0.7728 -0.3522 -0.3391 -0.3444 -0.3964 -0.3853 0.5451 -0.0496 0.2535 0.0679 -0.1258 -0.1561 -0.1233 -0.2164 -0.1141 -0.1156 0.1346 0.1592 0.1574 0.0985 0.1167 0.1116 0.1287 0.1322 0.1126 0.1143 0.1300 0.1297 1.9933 5.4874 2.1037 2.1026 2.1107 1.8556 1.8552 4.0718 3.9148 3.7622 3.7041 3.9811 4.0529 4.0319 3.8955 3.8350 3.8399 1.0161 1.0039 1.0108 1.0036 0.9959 0.9987 0.9853 0.9906 0.9990 0.9989 0.9856 0.9909 1.9933 5.4874 2.1037 2.1026 2.1107 1.8556 1.8552 4.0718 3.9148 3.7622 3.7041 3.9811 4.0529 4.0319 3.8955 3.8350 3.8399 1.0161 1.0039 1.0108 1.0036 0.9959 0.9987 0.9853 0.9906 0.9990 0.9989 0.9856 0.9909 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.8270 1.1060 1.2201 1.2069 0.8061 0.8615 0.8610 0.1971 1.5426 1.5427 0.9192 1.3368 1.4242 0.9408 1.4149 1.4030 1.3726 0.9780 1.4880 0.9705 0.9534 0.9872 0.9908 0.9734 0.9748 0.9757 0.9786 0.9771 0.9750 0.9764 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 -0.012756457 -1520.723883667387 -6.78637 4.35538 -2.43099 -3.57046 3.45314 -0.11731 -0.92116 -0.04902 -0.97018 2.62006 6.65966