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:.2939,-1.7565,-.9825;-3.886,-.3467,-.424;.6133,.4393,1.6075;1.215,-.0865,-.1486;2.7566,-.4997,-.2943;1.0861,1.0168,-1.2977;-1.4132,-1.5879,-.3479;-2.1938,-.4973,-1.0528;3.3684,-1.4143,.6393;1.2405,2.4262,-1.0316;-3.5802,.4425,1.1884;4.2026,-.6716,1.652;2.6583,2.8098,-.6856;-4.8511,1.0999,1.6927;-1.3564,-1.4285,.7289;-1.8693,-2.5637,-.518;-2.2765,-.7167,-2.1183;-1.7018,.4722,-.9596;2.6094,-2.0262,1.1335;3.983,-2.0832,.0372;.9208,2.913,-1.9516;.5491,2.7203,-.2392;-3.2248,-.2982,1.9057;-2.7913,1.1861,1.0626;4.9618,-.0554,1.1694;3.5882,-.0356,2.2887;4.7147,-1.3924,2.2909;2.9728,2.4049,.2769;3.3625,2.4824,-1.4507;2.721,3.8967,-.6188;-5.666,.3826,1.7996;-4.6752,1.5427,2.6741;-5.1837,1.8922,1.022; 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 1530.6209383592 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 1.605e-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:.2939,-1.7565,-.9825;-3.886,-.3467,-.424;.6133,.4393,1.6075;1.215,-.0865,-.1486;2.7566,-.4997,-.2943;1.0861,1.0168,-1.2977;-1.4132,-1.5879,-.3479;-2.1938,-.4973,-1.0528;3.3684,-1.4143,.6393;1.2405,2.4262,-1.0316;-3.5802,.4425,1.1884;4.2026,-.6716,1.652;2.6583,2.8098,-.6856;-4.8511,1.0999,1.6927;-1.3564,-1.4285,.7289;-1.8693,-2.5637,-.518;-2.2765,-.7167,-2.1183;-1.7018,.4722,-.9596;2.6094,-2.0262,1.1335;3.983,-2.0832,.0372;.9208,2.913,-1.9516;.5491,2.7203,-.2393;-3.2248,-.2982,1.9057;-2.7913,1.1861,1.0626;4.9618,-.0554,1.1694;3.5882,-.0356,2.2887;4.7147,-1.3924,2.2909;2.9728,2.4049,.2769;3.3625,2.4824,-1.4507;2.721,3.8967,-.6188;-5.666,.3826,1.7996;-4.6752,1.5427,2.6741;-5.1837,1.8922,1.022; 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:.2939,-1.7565,-.9825;-3.886,-.3467,-.424;.6133,.4393,1.6075;1.215,-.0865,-.1486;2.7566,-.4997,-.2943;1.0861,1.0168,-1.2977;-1.4132,-1.5879,-.3479;-2.1938,-.4973,-1.0528;3.3684,-1.4143,.6393;1.2405,2.4262,-1.0316;-3.5802,.4425,1.1884;4.2026,-.6716,1.652;2.6583,2.8098,-.6856;-4.8511,1.0999,1.6927;-1.3564,-1.4285,.7289;-1.8693,-2.5637,-.518;-2.2765,-.7167,-2.1183;-1.7018,.4722,-.9596;2.6094,-2.0262,1.1335;3.983,-2.0832,.0372;.9208,2.913,-1.9516;.5491,2.7203,-.2392;-3.2248,-.2982,1.9057;-2.7913,1.1861,1.0626;4.9618,-.0554,1.1694;3.5882,-.0356,2.2887;4.7147,-1.3924,2.2909;2.9728,2.4049,.2769;3.3625,2.4824,-1.4507;2.721,3.8967,-.6188;-5.666,.3826,1.7996;-4.6752,1.5427,2.6741;-5.1837,1.8922,1.022; 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 1903 GEPOL Volume 2143.5824 GEPOL Surface-area 1127.4353 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.88520430 1530.62093836 -3533.50614266 -5804.53451011 2271.02836746 -0.01531439 -4000.73458661 1997.84938231 2.00252062 73.000029829204 73.000029829204 146.000059658408 -120.678905141531 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 -2420.7142 -2420.0534 -2419.3596 -2103.0544 -524.3771 -524.3683 -281.1957 -281.1737 -280.6288 -280.3667 -280.1436 -279.2681 -279.2599 -279.2253 -219.2604 -218.5684 -217.9455 -184.3297 -163.5670 -163.4795 -163.3508 -162.8901 -162.7924 -162.6492 -162.2519 -162.0991 -162.0945 -134.0674 -134.0519 -134.0186 -32.6152 -31.5156 -25.8167 -24.8787 -24.2487 -23.7413 -23.3086 -22.6687 -21.2213 -20.7294 -20.0328 -19.7365 -18.5583 -17.8938 -17.0564 -16.2454 -15.9974 -15.7147 -15.1754 -15.0164 -14.8608 -14.6430 -14.4161 -13.9312 -13.6489 -13.4366 -13.2446 -12.9981 -12.8773 -12.7092 -12.6154 -12.2632 -12.0905 -11.7110 -11.5439 -11.3386 -11.2116 -10.7779 -10.7132 -9.8027 -9.2720 -9.0964 -8.4811 1.8368 2.7017 2.8999 3.1625 3.3034 3.5574 3.7064 3.9937 4.1806 4.2405 4.3932 4.5044 4.5915 4.7575 4.9611 5.2303 5.3240 5.4071 5.5298 5.6034 5.7034 5.8251 5.8304 5.9467 6.0636 6.3039 6.4299 6.5810 6.7006 6.8590 7.0787 7.2266 7.3683 7.6124 7.8219 8.0622 8.2098 8.3698 8.6516 8.7154 8.8053 8.9178 9.0735 9.2028 9.3761 9.6176 9.7141 9.7827 9.9451 10.1634 10.2822 10.5941 10.7069 10.8206 11.1634 11.4311 11.5293 11.5857 11.8481 12.0256 12.3388 12.5587 12.7097 13.1988 13.3324 13.3813 13.4579 13.5705 13.6586 13.7116 13.7914 13.8752 13.9889 14.0759 14.2069 14.2625 14.4760 14.6337 14.6976 14.7616 14.8249 14.8857 15.0807 15.2289 15.3303 15.3516 15.5404 15.6717 15.7621 15.8655 16.0211 16.0537 16.3739 16.5778 16.8754 17.0734 17.2136 17.5157 17.6965 17.7824 18.0444 18.0664 18.2057 18.3729 18.5357 18.6229 18.9933 19.3306 19.7339 19.9445 20.3075 20.4957 20.6900 20.8255 21.0855 21.4099 21.7302 21.8909 22.3477 22.6181 22.9107 23.0571 23.6051 23.7361 23.7789 23.9216 24.2165 24.6214 24.7101 24.8347 25.1191 25.3217 25.5575 25.6400 25.9390 26.1209 26.4136 26.4481 26.7905 27.0369 27.1720 27.3484 27.6317 27.9381 28.0613 28.2263 28.5130 28.5373 28.6720 28.9108 29.0110 29.2180 29.6393 29.6788 30.0015 30.3067 30.6346 30.6615 30.7544 31.0841 31.1779 31.3478 31.4570 32.0516 32.1331 32.2103 32.4118 32.6346 32.7683 32.8806 33.1531 33.5182 33.6355 33.6841 33.7159 33.9968 34.0736 34.5326 34.6777 34.8894 35.1813 35.3269 35.4888 35.5820 35.9733 36.0847 36.2747 36.8157 37.0986 37.3270 37.6467 37.9391 38.1524 38.4545 38.8077 39.4559 39.6443 39.8124 40.1533 40.2504 40.3505 40.4995 40.5104 40.7515 41.1972 41.2680 41.4269 41.5652 41.7725 41.8623 41.9342 41.9836 42.0557 42.2590 42.2855 42.4897 42.5463 42.7070 42.7737 43.0112 43.0364 43.3044 43.5481 43.6345 43.7894 44.0338 44.1980 44.3519 44.4283 44.6785 44.8003 44.9720 45.0760 45.2306 45.3798 45.5276 45.7519 45.8099 45.8809 45.9645 46.2334 46.4953 46.6097 46.9861 47.1510 47.2876 47.3634 47.8286 47.9200 48.0615 48.3409 48.7407 48.8222 49.1095 49.1488 49.7812 50.0111 50.0741 50.5700 50.6730 51.1584 51.4682 52.0146 52.0690 52.8168 53.0191 53.1840 53.5096 53.7785 53.8704 54.3256 54.7020 54.8941 54.9169 55.2167 55.4126 55.9987 56.2206 56.6947 56.7561 56.9279 57.1476 57.2401 57.8874 58.5290 58.6584 59.0795 59.2689 59.4490 59.5887 59.8529 60.1239 60.4284 60.6096 60.8072 61.1545 61.7795 62.1616 62.5937 63.0335 63.8018 64.4721 64.9715 65.4813 65.8519 65.9391 66.4934 66.5960 67.0551 67.3572 67.7191 67.8228 68.6992 68.9459 69.4258 69.9973 70.1152 70.3075 70.4694 70.7547 71.2012 71.5481 71.7981 72.0985 72.2554 72.4702 72.7690 73.1659 73.3705 73.6003 73.7359 73.9933 74.2357 74.2943 74.5665 74.7778 75.3346 75.8839 76.0697 76.4572 77.1259 77.3041 77.4211 77.7297 78.2218 78.7486 78.9668 79.2243 79.3433 80.0237 80.4152 80.7653 80.8249 81.0018 81.1330 81.2081 81.3569 81.6328 82.3978 82.4573 82.5318 82.7551 82.9679 83.3337 83.6936 83.7786 84.2328 84.3145 84.4690 84.7818 84.9702 85.1237 85.5174 85.6242 86.0209 86.3725 86.4451 86.4897 86.7799 86.9187 87.1005 87.3534 87.7684 88.0101 88.0922 88.2532 88.4983 88.7612 88.8112 88.9841 89.3437 89.6551 89.8592 89.9059 90.0296 90.1646 90.3186 90.3674 90.5732 90.8130 90.9802 91.0655 91.6539 92.0285 92.5848 92.6859 93.2013 93.4522 93.6071 93.8335 94.4238 94.7009 94.9136 95.6406 97.2402 97.3164 97.5929 97.7334 98.0770 98.1980 98.5005 98.7563 99.0411 99.2430 99.5416 99.9287 100.1131 100.3973 100.5668 100.7477 100.8370 100.9895 101.2066 101.3907 101.7100 101.7508 101.9344 102.4384 102.6198 103.2088 103.4589 103.6681 103.8546 104.1346 104.5187 105.0149 105.2167 105.3534 105.4395 105.6285 106.0311 106.4059 106.4514 106.6531 107.0775 107.4808 107.6479 107.8414 108.2182 108.6579 108.7640 109.0034 109.0671 109.3309 109.7488 110.0840 110.1408 110.2843 110.6454 110.9121 111.1522 111.3677 111.6659 111.7620 111.8948 112.0844 112.2272 112.7395 112.8320 113.0153 113.1111 113.6239 113.8182 113.9767 114.1619 114.2057 114.2827 114.3265 114.8197 114.9627 115.0348 115.1934 115.8557 115.9072 116.6804 116.7402 117.5774 118.0331 118.2540 118.3403 118.6308 119.1289 119.2513 119.6865 119.7691 120.1141 120.3839 121.3209 121.4475 121.5804 121.6905 122.1542 122.2869 122.5584 122.7818 123.0616 123.1562 123.8796 126.4238 126.5968 126.6922 127.0622 127.1659 127.2864 128.0006 128.1902 128.3241 128.7310 129.2455 129.4324 129.6153 129.8123 130.0276 131.0647 131.8838 133.1564 133.2360 133.5338 133.8976 134.1155 134.5252 134.6582 134.7372 134.9114 135.1306 135.3104 136.3562 136.4951 136.9043 137.0238 137.3800 138.1351 138.4296 138.8019 139.7733 140.5350 141.5120 141.8304 142.5265 142.9937 143.3651 143.7507 143.9194 143.9646 144.0904 144.9367 145.3949 145.7108 146.9955 147.2276 147.3990 147.6003 147.8935 148.1853 148.2994 148.3828 148.4207 148.6408 148.8328 148.8758 149.2899 149.7646 150.0778 150.3200 150.5598 150.7953 150.9429 152.0362 152.0687 152.3930 152.5732 152.8119 152.9259 153.5844 153.8154 154.1057 154.4629 154.9421 155.7641 155.8732 156.4537 156.5555 156.6913 156.8453 157.2737 157.8647 158.0975 158.1827 159.2185 159.9547 161.3134 162.1370 162.8859 166.8082 167.0573 168.1079 169.2873 171.5016 173.3106 179.2768 182.2946 183.3811 184.4137 185.7957 187.0996 187.6252 187.8635 188.5847 188.8159 188.9488 189.0846 189.5813 189.9209 190.1293 190.8399 191.4013 191.8565 192.1510 192.9596 194.7575 196.7346 197.4503 199.5493 200.0398 201.4242 211.2079 219.0004 230.7664 246.8945 247.2601 247.8888 249.2164 255.9869 257.3018 259.1299 261.8617 262.2482 432.8366 522.0570 527.7693 538.8724 632.0270 634.4235 636.0736 636.4581 636.5785 645.6326 646.4502 646.7254 1202.9805 1203.9956 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 -0.169158 -0.174996 -0.454509 0.643940 -0.359504 -0.350169 -0.095253 -0.120242 0.050094 0.037030 -0.099845 -0.249372 -0.238318 -0.255207 0.118009 0.127753 0.122404 0.095663 0.084144 0.107938 0.110985 0.091623 0.091055 0.085298 0.090287 0.078718 0.098285 0.075197 0.091548 0.098547 0.088701 0.093528 0.085825 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 16.1692 16.1750 16.4545 14.3561 8.3595 8.3502 6.0953 6.1202 5.9499 5.9630 6.0998 6.2494 6.2383 6.2552 0.8820 0.8722 0.8776 0.9043 0.9159 0.8921 0.8890 0.9084 0.9089 0.9147 0.9097 0.9213 0.9017 0.9248 0.9085 0.9015 0.9113 0.9065 0.9142 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 -0.1692 -0.1750 -0.4545 0.6439 -0.3595 -0.3502 -0.0953 -0.1202 0.0501 0.0370 -0.0998 -0.2494 -0.2383 -0.2552 0.1180 0.1278 0.1224 0.0957 0.0841 0.1079 0.1110 0.0916 0.0911 0.0853 0.0903 0.0787 0.0983 0.0752 0.0915 0.0985 0.0887 0.0935 0.0858 2.3059 2.1891 1.9827 5.4156 2.0814 2.0867 3.8356 3.9711 3.8484 3.8485 3.9791 3.9316 3.9133 3.9409 1.0377 1.0163 1.0123 1.0319 1.0129 0.9942 0.9906 1.0119 1.0016 1.0091 1.0024 1.0178 1.0097 1.0146 1.0063 1.0096 1.0032 1.0025 1.0107 2.3059 2.1891 1.9827 5.4156 2.0814 2.0867 3.8356 3.9711 3.8484 3.8485 3.9791 3.9316 3.9133 3.9409 1.0377 1.0163 1.0123 1.0319 1.0129 0.9942 0.9906 1.0119 1.0016 1.0091 1.0024 1.0178 1.0097 1.0146 1.0063 1.0096 1.0032 1.0025 1.0107 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1609 0.9442 1.0277 1.0557 1.7596 1.1576 1.1811 0.8438 0.8608 0.9162 0.9925 0.9716 0.9791 1.0086 0.9709 0.9836 0.9779 0.9646 0.9755 0.9941 0.9673 0.9825 0.9768 0.9896 0.9833 0.9861 0.9799 0.9872 0.9850 0.9913 0.9862 0.9923 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 -0.015275785 -2002.900480081798 0.69064 0.19982 0.89047 9.28637 -8.96439 0.32197 7.51573 -7.34175 0.17398 0.96274 2.44709