Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P O O 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 H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.6406,.4701,-1.3816;-3.3512,-1.2659,-.0685;1.0198,2.0285,1.1795;1.0197,.6142,-.1322;1.1369,-.8749,.4453;2.2239,.6315,-1.1897;-1.964,1.1456,-.3266;-2.5364,.1715,.6825;2.1921,-1.2374,1.3606;2.9048,1.8375,-1.5817;-2.1268,-2.5853,.1825;1.8301,-2.5536,1.9971;2.1041,2.6715,-2.5506;-2.0392,-3.0739,1.6138;-2.7312,1.4713,-1.0298;-1.5824,2.0391,.1713;-3.2901,.7038,1.2666;-1.7771,-.1607,1.392;3.1312,-1.3134,.8088;2.3053,-.4596,2.1194;3.1631,2.4147,-.6913;3.8334,1.4965,-2.0377;-2.4494,-3.3934,-.4769;-1.1588,-2.2475,-.1861;2.6337,-2.8577,2.6686;.916,-2.4744,2.5856;1.7038,-3.3403,1.2526;2.7174,3.5109,-2.8816;1.8162,2.0998,-3.4331;1.2043,3.0828,-2.0923;-1.7324,-2.2797,2.2956;-2.9982,-3.4606,1.9589;-1.3042,-3.8776,1.6943; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1563.0452702169 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 1.473e-04 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.371 sec 16 16 16 15 8 8 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 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.6406,.4701,-1.3816;-3.3512,-1.2659,-.0685;1.0198,2.0285,1.1795;1.0197,.6142,-.1322;1.1369,-.8749,.4453;2.2239,.6315,-1.1897;-1.964,1.1456,-.3266;-2.5364,.1715,.6825;2.1921,-1.2374,1.3606;2.9048,1.8375,-1.5817;-2.1268,-2.5853,.1825;1.8301,-2.5536,1.9971;2.1041,2.6715,-2.5506;-2.0392,-3.0739,1.6138;-2.7312,1.4713,-1.0298;-1.5824,2.0391,.1713;-3.2901,.7038,1.2666;-1.7771,-.1607,1.392;3.1312,-1.3134,.8088;2.3053,-.4596,2.1194;3.1631,2.4147,-.6913;3.8334,1.4965,-2.0377;-2.4494,-3.3934,-.4769;-1.1588,-2.2475,-.1861;2.6337,-2.8577,2.6686;.916,-2.4744,2.5856;1.7038,-3.3403,1.2526;2.7174,3.5109,-2.8816;1.8162,2.0998,-3.4331;1.2043,3.0828,-2.0923;-1.7324,-2.2797,2.2956;-2.9982,-3.4606,1.9589;-1.3042,-3.8776,1.6943; 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 "1-OCTANOL" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.6406,.4701,-1.3816;-3.3512,-1.2659,-.0685;1.0198,2.0285,1.1795;1.0197,.6142,-.1322;1.1369,-.8749,.4453;2.2239,.6315,-1.1897;-1.964,1.1456,-.3266;-2.5364,.1715,.6825;2.1921,-1.2374,1.3606;2.9048,1.8375,-1.5817;-2.1268,-2.5853,.1825;1.8301,-2.5536,1.9971;2.1041,2.6715,-2.5506;-2.0392,-3.0739,1.6138;-2.7312,1.4713,-1.0298;-1.5824,2.0391,.1713;-3.2901,.7038,1.2666;-1.7771,-.1607,1.392;3.1312,-1.3134,.8088;2.3053,-.4596,2.1194;3.1631,2.4147,-.6913;3.8334,1.4965,-2.0377;-2.4494,-3.3934,-.4769;-1.1588,-2.2475,-.1861;2.6337,-2.8577,2.6686;.916,-2.4744,2.5856;1.7038,-3.3403,1.2526;2.7174,3.5109,-2.8816;1.8162,2.0998,-3.4331;1.2043,3.0828,-2.0923;-1.7324,-2.2797,2.2956;-2.9982,-3.4606,1.9589;-1.3042,-3.8776,1.6943; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1900 GEPOL Volume 2129.1409 GEPOL Surface-area 1119.6615 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.88351516 1563.04527022 -3565.92878538 -5869.54537176 2303.61658638 -0.01542486 -4000.73993211 1997.85641695 2.00251625 72.999997414156 72.999997414156 145.999994828313 -120.680702948019 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.6794 -2419.9841 -2419.3585 -2103.0257 -524.3535 -524.3404 -281.1524 -281.1471 -280.5972 -280.3257 -280.1006 -279.2797 -279.2402 -279.1654 -219.2250 -218.5011 -217.9447 -184.3032 -163.5354 -163.4436 -163.3121 -162.8264 -162.7266 -162.5767 -162.2492 -162.0978 -162.0959 -134.0431 -134.0214 -133.9934 -32.5874 -31.4684 -25.7918 -24.8392 -24.2489 -23.7400 -23.2515 -22.5629 -21.4263 -20.6642 -20.1155 -19.5563 -18.3998 -18.0133 -16.9934 -16.1725 -15.8921 -15.5732 -15.4532 -15.1440 -14.6947 -14.5836 -14.4309 -14.0297 -13.5445 -13.3648 -13.1554 -13.0625 -12.8466 -12.7724 -12.5146 -12.2958 -11.9838 -11.7306 -11.6007 -11.2039 -11.1292 -10.8638 -10.5456 -9.7089 -9.3025 -9.1057 -8.4392 1.8646 2.7626 3.0315 3.1717 3.2145 3.5359 3.7469 4.0258 4.1021 4.3248 4.3542 4.4083 4.5726 4.8034 4.9285 5.0545 5.2797 5.5087 5.5966 5.6983 5.7482 5.8065 5.9193 6.0333 6.1423 6.2348 6.3821 6.5725 6.9031 7.1326 7.1631 7.2504 7.5873 7.9056 8.0188 8.0886 8.2708 8.3637 8.6559 8.7220 8.7890 9.0016 9.0687 9.1780 9.2891 9.4697 9.6697 9.7937 9.9107 10.0955 10.2546 10.5455 10.7326 11.1946 11.2058 11.4594 11.7327 11.9319 12.2299 12.3537 12.6316 12.8489 13.0548 13.2478 13.3059 13.4278 13.5140 13.5481 13.6516 13.7289 13.8272 13.9068 13.9819 14.1534 14.2398 14.2949 14.4943 14.5469 14.7539 14.8228 14.8835 14.9932 15.1059 15.1456 15.3598 15.3951 15.5599 15.7937 16.0818 16.1635 16.2551 16.4224 16.7537 16.8663 16.9620 17.0922 17.2350 17.4797 17.7160 17.8602 17.9464 18.0820 18.3046 18.3823 18.8319 19.0443 19.0789 19.5536 20.0215 20.0813 20.4685 20.6893 20.9768 21.1813 21.2822 21.5663 21.8061 22.0206 22.3199 22.7290 22.9192 23.0134 23.4710 23.6456 23.7201 23.9765 24.4184 24.6683 24.8147 24.8783 25.0843 25.6900 25.7335 25.9654 26.1314 26.1810 26.3290 26.8343 27.0352 27.2955 27.3873 27.4468 27.5680 27.8121 27.9536 28.1960 28.3737 28.5368 28.6973 28.9764 29.1303 29.5176 29.6163 29.8489 30.2209 30.4126 30.6083 30.8220 30.9122 31.0409 31.5011 31.5533 31.6624 31.7611 32.0578 32.1226 32.4968 32.7003 32.9900 33.0541 33.2484 33.4464 33.5889 33.6348 33.8606 34.0160 34.1856 34.3858 34.7399 34.9365 35.1050 35.3652 35.4537 35.6160 35.8595 36.0246 36.3580 36.7301 37.1386 37.3906 37.6348 38.2211 38.3732 38.5652 38.9730 39.0795 39.3281 39.4710 40.0779 40.2610 40.4073 40.6487 40.6908 40.9177 40.9638 41.1589 41.3722 41.4751 41.5166 41.7462 41.8315 41.9344 42.1852 42.3761 42.5007 42.7346 42.9900 43.0850 43.1358 43.2790 43.3354 43.4397 43.5993 43.7111 44.2118 44.2691 44.4667 44.6155 44.8199 45.0109 45.1147 45.1440 45.3380 45.5192 45.6191 45.7908 45.9636 46.1094 46.1648 46.3860 46.5909 46.6963 47.2097 47.2823 47.4305 47.7168 47.8395 47.9508 48.2834 48.5840 48.6024 48.7508 49.1033 49.5853 49.7917 49.9561 50.2821 50.3114 50.4024 50.8846 51.1544 51.3377 52.0643 52.4642 52.5827 52.6987 53.0546 53.4154 53.9301 54.0910 54.4789 54.6335 55.2746 55.4160 55.7347 55.7755 56.1488 56.3345 56.8955 57.0410 57.3749 57.4299 57.9024 58.1214 58.2650 59.0051 59.2098 59.4046 59.5574 59.6783 60.1122 60.3802 60.7600 61.3199 61.6487 61.9392 62.5042 62.5592 63.3797 63.7161 63.8285 63.9270 64.3963 64.6125 64.9691 65.6239 66.0747 66.4666 66.8261 67.0059 67.5752 67.8508 68.7818 69.2693 69.9138 70.1096 70.5301 70.8109 70.8540 71.0810 71.3334 71.6678 72.1121 72.3468 72.5976 72.6579 73.0355 73.1637 73.5594 73.7227 73.8408 74.1206 74.2640 74.3674 74.6307 74.8684 75.1194 75.5938 75.7205 76.4710 76.7656 77.3435 77.3933 77.9634 78.2357 78.8994 79.2404 79.5086 79.5828 80.0168 80.5829 80.7232 81.0341 81.1124 81.4231 81.7795 81.9196 82.2558 82.4093 82.5652 82.6351 83.0120 83.1278 83.3640 83.7236 83.7743 83.8726 84.5143 84.6353 84.8541 85.1409 85.4272 85.7002 85.7609 85.9667 86.2471 86.4254 86.4998 86.9295 86.9421 87.0180 87.4722 87.5960 87.7478 87.9032 88.1960 88.3297 88.4014 88.6542 88.9463 89.3128 89.4447 89.7674 89.9460 90.1455 90.4065 90.6707 90.7824 90.8168 91.0851 91.6099 91.6508 91.8281 92.0394 92.2536 93.6173 93.6842 93.7786 94.0738 94.1905 94.4191 94.7116 95.1122 95.8141 97.1871 97.3002 97.3784 97.8769 97.9289 98.1077 98.3064 98.5099 98.9507 99.4221 99.8843 100.0563 100.1748 100.3535 100.5603 100.7939 101.0105 101.1696 101.4226 101.4884 101.6365 101.6781 101.9686 102.2712 102.5134 102.7574 103.0447 103.1601 103.6230 104.0321 104.2892 104.6862 104.8845 105.3836 105.4734 105.7439 106.1046 106.3016 106.3735 106.5514 106.9054 107.1433 107.6232 107.7940 108.0643 108.4759 108.8368 108.9224 108.9765 109.4025 109.7956 110.3442 110.4057 110.5901 110.8557 111.0280 111.0820 111.5647 111.7696 111.8764 112.0707 112.5696 112.6942 113.1592 113.3657 113.3870 113.4489 113.6257 113.9798 114.1372 114.2693 114.4680 114.6512 114.7965 115.1626 115.1933 115.3853 115.5319 115.9429 116.5940 116.7949 117.0950 117.2766 117.6948 118.0882 118.6144 118.6960 119.0064 119.2936 119.7454 119.9496 120.5260 120.6239 121.0942 121.2064 121.5295 121.7141 121.9493 122.2430 122.5295 122.7433 123.0371 123.5050 123.8029 125.6111 126.4160 126.4726 127.0553 127.0826 127.2759 127.6992 128.1766 128.4960 129.1560 129.5265 130.0382 130.3631 130.5176 130.7396 131.2968 132.1484 133.0938 133.3584 133.7148 133.8522 134.1186 134.2890 134.7830 134.9781 135.0630 135.1890 135.3238 136.2393 136.6102 136.6960 137.0364 137.3600 137.7168 138.2582 138.6123 139.3145 139.9249 141.4299 141.7722 142.6528 143.0364 143.7136 143.8120 143.9758 144.5007 144.7568 144.9390 145.1612 145.9311 147.1493 147.5288 147.9653 148.2191 148.2548 148.3238 148.3953 148.5001 148.6118 148.8812 149.0613 149.3784 149.8758 149.9456 150.3781 150.4965 150.6280 150.6971 150.8187 150.9152 151.0006 151.5422 152.1475 152.5281 152.8966 153.1287 153.5032 153.9269 154.6877 154.8883 155.7565 156.3717 156.4776 156.7610 156.8232 156.8813 157.7269 157.7751 158.0696 158.2250 158.6133 160.8679 162.1227 162.8543 163.5059 165.9802 167.4102 168.4297 169.4591 169.6677 173.8715 179.0656 182.4564 183.4337 184.6674 186.1729 187.1206 187.5247 188.1144 188.4067 188.9661 189.0685 189.5734 189.8400 190.0147 190.3633 190.8808 191.4096 191.7675 191.8807 192.7721 195.4096 197.6091 197.9272 199.4742 199.5785 201.6947 211.4401 219.5398 230.5138 247.2674 247.6829 247.9405 249.1595 255.4456 256.9774 258.9598 261.0259 263.0375 432.1554 521.0093 530.2009 538.4253 632.6264 634.2835 635.9414 636.4365 636.5521 645.9354 646.4836 647.1709 1202.6577 1203.9721 -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 S S S P O O 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 H -0.155229 -0.186550 -0.461426 0.655259 -0.332480 -0.366320 -0.117338 -0.104694 0.024480 0.039570 -0.077146 -0.253996 -0.244180 -0.284996 0.124632 0.125867 0.123963 0.088118 0.108199 0.090912 0.091726 0.106521 0.109060 0.078141 0.100936 0.083858 0.092328 0.100428 0.089923 0.076738 0.085526 0.093688 0.094486 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 S S S P O O 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 H 16.1552 16.1865 16.4614 14.3447 8.3325 8.3663 6.1173 6.1047 5.9755 5.9604 6.0771 6.2540 6.2442 6.2850 0.8754 0.8741 0.8760 0.9119 0.8918 0.9091 0.9083 0.8935 0.8909 0.9219 0.8991 0.9161 0.9077 0.8996 0.9101 0.9233 0.9145 0.9063 0.9055 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 1.0000 -0.1552 -0.1865 -0.4614 0.6553 -0.3325 -0.3663 -0.1173 -0.1047 0.0245 0.0396 -0.0771 -0.2540 -0.2442 -0.2850 0.1246 0.1259 0.1240 0.0881 0.1082 0.0909 0.0917 0.1065 0.1091 0.0781 0.1009 0.0839 0.0923 0.1004 0.0899 0.0767 0.0855 0.0937 0.0945 2.3015 2.1396 1.9868 5.3941 2.1106 2.0933 3.8964 3.9172 3.8614 3.8619 3.8975 3.9422 3.9019 3.9349 1.0120 1.0367 1.0088 1.0271 0.9939 1.0059 1.0142 0.9909 1.0049 1.0407 1.0084 1.0022 1.0029 1.0112 1.0050 1.0160 0.9987 1.0168 1.0014 2.3015 2.1396 1.9868 5.3941 2.1106 2.0933 3.8964 3.9172 3.8614 3.8619 3.8975 3.9422 3.9019 3.9349 1.0120 1.0367 1.0088 1.0271 0.9939 1.0059 1.0142 0.9909 1.0049 1.0407 1.0084 1.0022 1.0029 1.0112 1.0050 1.0160 0.9987 1.0168 1.0014 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1445 0.9485 0.9731 1.0027 1.7728 1.1883 1.1523 0.8828 0.8715 0.9519 0.9744 0.9786 0.9763 0.9787 0.9731 0.9807 0.9736 0.9602 0.9942 0.9779 0.9356 0.9775 0.9904 0.9843 0.9894 0.9918 0.9834 0.9875 0.9811 0.9943 0.9900 0.9872 0 3 0 6 1 7 1 10 2 3 3 4 3 5 4 8 5 9 6 7 6 14 6 15 7 16 7 17 8 11 8 18 8 19 9 12 9 20 9 21 10 13 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 30 13 31 13 32 -0.016381639 -2002.899896801063 3.42174 -2.29504 1.12669 -9.19817 8.90087 -0.29731 5.33330 -5.20634 0.12696 1.17216 2.97938