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:-.1012,-.3009,1.4908;-3.5716,-.4463,-1.2852;2.9613,.9168,1.4091;1.496,.3036,.319;1.834,-.8881,-.7026;.8179,1.3529,-.6772;-1.3377,-.902,.2707;-2.3141,.1826,-.1396;2.8506,-1.8755,-.4524;1.6016,2.0466,-1.6762;-4.7336,-1.2432,-.1356;2.4488,-2.8856,.5939;1.7591,3.4968,-1.2985;-5.628,-.2684,.604;-1.8463,-1.7198,.7827;-.8221,-1.3307,-.5872;-1.7985,.986,-.6641;-2.7989,.6278,.7305;3.0067,-2.3588,-1.416;3.7797,-1.374,-.1744;2.5761,1.5718,-1.8087;1.0548,1.9383,-2.6123;-5.3319,-1.9159,-.7528;-4.1776,-1.8762,.5584;3.2089,-3.6673,.6342;2.3785,-2.4442,1.5879;1.497,-3.3601,.3536;2.3511,3.611,-.3905;2.2721,4.0237,-2.1042;.7922,3.9783,-1.1489;-6.307,-.8083,1.2673;-5.0545,.425,1.2203;-6.2321,.3172,-.0889; 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 1505.0026484926 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 1.537e-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:-.1012,-.3009,1.4908;-3.5716,-.4463,-1.2852;2.9613,.9168,1.4091;1.496,.3036,.319;1.834,-.8881,-.7026;.8179,1.3529,-.6772;-1.3377,-.902,.2707;-2.3141,.1826,-.1396;2.8506,-1.8755,-.4524;1.6016,2.0466,-1.6762;-4.7336,-1.2432,-.1356;2.4488,-2.8856,.5939;1.7591,3.4968,-1.2985;-5.628,-.2684,.604;-1.8463,-1.7198,.7827;-.8221,-1.3307,-.5872;-1.7985,.986,-.6641;-2.7989,.6278,.7305;3.0067,-2.3588,-1.416;3.7797,-1.374,-.1744;2.5761,1.5718,-1.8087;1.0548,1.9383,-2.6123;-5.3319,-1.9159,-.7528;-4.1776,-1.8762,.5584;3.2089,-3.6673,.6342;2.3785,-2.4442,1.5879;1.497,-3.3601,.3536;2.3511,3.611,-.3905;2.2721,4.0237,-2.1042;.7922,3.9783,-1.1489;-6.307,-.8083,1.2673;-5.0545,.425,1.2203;-6.2321,.3172,-.0889; 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:-.1012,-.3009,1.4908;-3.5716,-.4463,-1.2852;2.9613,.9168,1.4091;1.496,.3036,.319;1.834,-.8881,-.7026;.8179,1.3529,-.6772;-1.3377,-.902,.2707;-2.3141,.1826,-.1396;2.8506,-1.8755,-.4524;1.6016,2.0466,-1.6762;-4.7336,-1.2432,-.1356;2.4488,-2.8856,.5939;1.7591,3.4968,-1.2985;-5.628,-.2684,.604;-1.8463,-1.7198,.7827;-.8221,-1.3307,-.5872;-1.7985,.986,-.6641;-2.7989,.6278,.7305;3.0067,-2.3588,-1.416;3.7797,-1.374,-.1744;2.5761,1.5718,-1.8087;1.0548,1.9383,-2.6123;-5.3319,-1.9159,-.7528;-4.1776,-1.8762,.5584;3.2089,-3.6673,.6342;2.3785,-2.4442,1.5879;1.497,-3.3601,.3536;2.3511,3.611,-.3905;2.2721,4.0237,-2.1042;.7922,3.9783,-1.1489;-6.307,-.8083,1.2673;-5.0545,.425,1.2203;-6.2321,.3172,-.0889; 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 1937 GEPOL Volume 2155.0895 GEPOL Surface-area 1153.3793 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.88555468 1505.00264849 -3507.88820317 -5753.17906044 2245.29085726 -0.01861885 -4000.71740225 1997.83184757 2.00252960 72.999996211360 72.999996211360 145.999992422721 -120.674500287886 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 -2420.7154 -2420.0697 -2419.3101 -2103.0413 -524.3449 -524.3310 -281.1985 -281.1465 -280.6631 -280.3380 -280.1928 -279.2523 -279.2313 -279.2056 -219.2580 -218.5834 -217.8955 -184.3112 -163.5709 -163.4720 -163.3471 -162.9096 -162.8068 -162.6609 -162.2020 -162.0499 -162.0435 -134.0495 -134.0358 -133.9991 -32.5897 -31.4402 -25.7815 -24.9009 -24.2350 -23.7318 -23.3391 -22.6365 -21.1930 -20.6158 -20.2149 -19.7828 -18.4154 -18.0291 -16.8634 -16.4015 -15.9894 -15.6679 -15.4799 -14.9564 -14.7233 -14.3918 -14.1867 -13.9608 -13.8132 -13.4540 -13.1969 -13.0110 -12.9005 -12.7940 -12.6083 -12.1329 -11.9855 -11.7434 -11.5630 -11.4511 -11.2416 -10.8498 -10.6047 -9.7127 -9.2625 -9.0733 -8.5133 2.2176 2.4174 2.9133 3.1262 3.3851 3.5947 3.6892 4.0034 4.0522 4.2663 4.3727 4.5300 4.6108 4.8385 4.9081 5.1795 5.3367 5.3707 5.5494 5.5911 5.6994 5.7796 5.8855 5.9992 6.0546 6.1746 6.4958 6.5621 6.5850 7.0806 7.1718 7.6130 7.6617 7.8643 7.8896 8.0855 8.2304 8.3300 8.4176 8.4746 8.6315 8.7463 8.9250 9.0712 9.2937 9.4252 9.6583 9.6954 9.7384 9.9409 10.1262 10.3516 10.5035 10.6101 10.7358 10.9459 11.4628 11.8319 11.9317 12.1683 12.2947 12.7440 12.8118 12.9800 13.1349 13.3148 13.3890 13.4387 13.4660 13.6489 13.7340 13.8662 13.9009 13.9132 14.1353 14.3858 14.4853 14.6235 14.6686 14.7615 14.7875 14.9803 15.0366 15.1724 15.3180 15.3997 15.5039 15.5982 15.7176 15.7811 16.0387 16.0999 16.4172 16.5471 16.6988 16.7807 17.2082 17.5921 17.6087 17.6223 17.7215 17.8669 18.2075 18.4177 18.4591 18.6223 18.9445 19.1363 19.6495 19.7624 20.0688 20.2495 20.5140 20.6695 20.9243 21.3058 21.4931 21.7503 22.3882 22.4137 22.7551 22.8902 23.2167 23.4851 23.7323 23.8908 24.1788 24.4854 24.6893 24.7761 25.0746 25.3743 25.4923 25.7147 25.9467 26.2526 26.3689 26.6638 26.8487 27.0160 27.2063 27.2864 27.5395 27.7691 27.8774 28.1230 28.3104 28.5164 28.5790 28.7125 29.2635 29.3289 29.6180 29.8942 29.9634 30.1252 30.3065 30.5860 31.0204 31.1726 31.3049 31.4630 31.6553 32.0145 32.1262 32.2259 32.4031 32.5197 32.7513 32.8480 33.1986 33.3262 33.3414 33.7286 33.9280 34.1573 34.3457 34.4961 34.6681 34.9029 35.0053 35.0746 35.3415 35.5928 35.7696 36.0061 36.3239 36.5483 37.1899 37.2482 37.3928 37.7542 38.1418 38.4212 38.7534 38.9991 39.3552 39.4951 39.7100 40.1062 40.4427 40.5907 40.7847 40.8778 40.9554 41.0384 41.3620 41.4404 41.5284 41.6119 41.7899 41.8584 41.9562 42.0839 42.3647 42.4293 42.6192 42.6321 42.7890 42.9376 43.1778 43.3420 43.5315 43.6975 44.1166 44.2543 44.3766 44.5082 44.6668 44.6960 44.8517 44.9624 45.0665 45.2680 45.3197 45.4226 45.5431 45.7288 45.8155 45.9720 46.2273 46.3149 46.5000 46.7925 47.0615 47.3605 47.5071 47.6215 47.8760 48.1622 48.5317 48.7053 48.8786 49.1273 49.3625 49.5709 49.6941 50.0510 50.3474 50.4857 51.0199 51.1796 51.5095 51.8768 52.4172 52.5722 52.7371 53.3662 53.8009 53.9438 54.2840 54.4685 54.7608 54.8650 55.1494 55.3893 55.4793 55.6989 56.4725 56.6585 56.8665 57.1661 57.4812 57.5534 57.8795 58.3520 58.8579 58.9995 59.3173 59.3610 59.5625 59.7525 60.1130 60.5229 60.7246 61.0465 61.8476 62.1429 62.5275 63.0256 63.7539 64.3028 64.8898 65.3443 65.5010 65.9433 66.2295 66.9423 67.3593 67.4562 68.2155 68.3997 68.4743 68.9167 69.3845 69.8495 70.0303 70.1022 70.5761 70.7746 71.2504 71.6214 71.7164 72.0186 72.2049 72.2990 72.7241 73.0328 73.1235 73.4863 73.6508 73.8707 73.9033 74.2641 74.6881 74.8449 75.0674 75.3185 75.7579 76.2233 76.6799 77.0571 77.2009 77.8948 78.2185 78.9658 79.0570 79.0978 79.5222 79.7339 80.4083 80.5969 80.7564 80.8975 81.0899 81.2099 81.3820 81.5803 81.8714 82.1290 82.3700 82.6626 82.9065 82.9272 83.3142 83.4725 83.7136 83.9619 84.4375 84.9507 85.3762 85.4795 85.6529 85.8491 86.2562 86.3170 86.4025 86.5086 86.8973 86.9419 87.1841 87.2853 87.6034 87.8969 88.1607 88.2490 88.4347 88.5347 88.9404 89.2341 89.3451 89.5702 89.6742 89.7821 90.0670 90.1834 90.2748 90.4224 90.6286 90.7593 91.1364 91.6206 91.9827 92.1536 92.6026 93.2474 93.4383 93.8299 93.9663 94.3279 94.3880 94.6188 94.9203 95.8719 97.1590 97.2660 97.4903 97.7526 97.8985 97.9951 98.2006 98.6169 98.8208 99.2269 99.3722 99.8281 99.9923 100.2681 100.3725 100.5471 100.7216 100.9930 101.0900 101.4657 101.5661 101.8075 101.9393 102.0353 102.4120 102.6673 102.9910 103.2011 103.4578 103.6830 104.1817 104.4364 104.9847 105.1141 105.3773 105.5870 105.8815 106.0361 106.4769 106.5806 106.9969 107.5072 107.6371 107.8094 108.1356 108.3882 108.4780 108.7532 108.8025 109.3154 109.7244 109.7497 110.1881 110.5148 110.6375 110.8656 110.9388 111.1672 111.5704 111.8258 111.9026 112.2393 112.6823 112.7374 112.8941 113.2104 113.2523 113.4310 113.5953 113.8862 113.9936 114.1287 114.4007 114.5892 114.7109 114.8619 115.0742 115.2129 115.4250 115.5669 116.8566 117.4595 117.6115 117.8351 118.5991 118.6579 119.0130 119.1955 119.7087 119.7411 119.9620 120.0246 120.6433 120.8468 121.2344 121.3844 121.4488 121.9331 122.3360 122.6985 122.7843 122.9448 123.2897 124.3235 125.5527 126.3273 126.5089 126.9197 127.1263 127.3006 127.5874 128.0563 128.7064 128.8138 129.3723 129.5310 129.7061 129.9252 130.2879 130.4976 131.8790 133.1230 133.2332 133.3845 133.7331 134.2066 134.5179 134.6536 134.7674 134.8775 135.0617 135.2648 136.0561 136.5824 136.7560 137.2053 137.2872 138.3432 138.4851 138.5501 139.3353 140.7746 141.4688 141.9492 142.6941 143.1272 143.3686 143.6072 143.7565 143.8224 144.4649 144.5575 145.1276 145.6975 146.9658 147.1719 147.4706 147.5114 147.8691 148.2039 148.2591 148.2752 148.3928 148.5519 148.6980 148.7775 149.2968 149.8173 150.2253 150.3665 150.5477 150.5482 150.7436 151.8292 152.0771 152.2252 152.4424 152.8128 153.1065 153.3307 153.4087 153.8454 154.4977 154.9601 155.5117 156.2100 156.5971 156.6707 156.8849 157.1020 157.4169 157.7850 157.9941 158.1384 158.4357 159.8581 161.5885 162.4600 163.3879 165.7148 167.2992 168.5685 169.6280 170.4920 173.7398 178.8142 181.5592 183.0574 184.2134 186.5566 186.8468 187.4025 187.7046 188.5517 188.6144 188.8652 189.3334 189.3641 189.9317 190.1016 190.2870 191.2530 191.6640 191.7953 192.5154 194.8255 196.9553 198.0537 198.8775 199.6362 202.3490 211.9620 219.3457 229.9209 246.5434 247.2930 247.5109 247.7411 255.3807 256.5239 259.7698 261.4050 262.0298 432.6894 523.9746 527.8576 538.4625 632.1453 633.5363 635.9600 636.3155 636.6569 645.9247 646.4178 646.5298 1202.8136 1203.4600 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 -0.164022 -0.179213 -0.455293 0.639275 -0.348381 -0.347368 -0.113246 -0.130544 0.042684 0.034869 -0.096215 -0.249211 -0.232663 -0.252725 0.134060 0.112036 0.121323 0.107725 0.107374 0.091685 0.091473 0.103969 0.103985 0.093702 0.102369 0.077315 0.092544 0.075437 0.092063 0.088464 0.092348 0.084442 0.079740 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 16.1640 16.1792 16.4553 14.3607 8.3484 8.3474 6.1132 6.1305 5.9573 5.9651 6.0962 6.2492 6.2327 6.2527 0.8659 0.8880 0.8787 0.8923 0.8926 0.9083 0.9085 0.8960 0.8960 0.9063 0.8976 0.9227 0.9075 0.9246 0.9079 0.9115 0.9077 0.9156 0.9203 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 -0.1640 -0.1792 -0.4553 0.6393 -0.3484 -0.3474 -0.1132 -0.1305 0.0427 0.0349 -0.0962 -0.2492 -0.2327 -0.2527 0.1341 0.1120 0.1213 0.1077 0.1074 0.0917 0.0915 0.1040 0.1040 0.0937 0.1024 0.0773 0.0925 0.0754 0.0921 0.0885 0.0923 0.0844 0.0797 2.2835 2.1628 2.0028 5.4194 2.0589 2.0887 3.8609 3.9660 3.8400 3.8710 3.9439 3.9100 3.9373 3.9226 1.0075 1.0404 1.0228 1.0129 0.9914 1.0155 1.0040 0.9947 1.0025 1.0083 1.0120 1.0172 1.0031 1.0179 1.0083 1.0035 1.0052 1.0026 1.0120 2.2835 2.1628 2.0028 5.4194 2.0589 2.0887 3.8609 3.9660 3.8400 3.8710 3.9439 3.9100 3.9373 3.9226 1.0075 1.0404 1.0228 1.0129 0.9914 1.0155 1.0040 0.9947 1.0025 1.0083 1.0120 1.0172 1.0031 1.0179 1.0083 1.0035 1.0052 1.0026 1.0120 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1512 0.9268 1.0007 1.0115 1.8144 1.1296 1.1835 0.8596 0.8346 0.9259 0.9793 0.9874 0.9812 0.9986 0.9606 0.9778 0.9932 0.9750 0.9844 0.9822 0.9428 0.9797 0.9920 0.9847 0.9803 0.9890 0.9824 0.9855 0.9893 0.9842 0.9902 0.9915 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 -0.014752073 -2002.900306753046 -11.41231 10.62549 -0.78681 -3.52782 2.44631 -1.08151 -5.17796 4.21458 -0.96338 1.64828 4.18961