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:.0625,-.9486,-1.6241;-3.5441,-1.7311,.8479;.1239,1.371,.907;1.1057,.4544,-.4796;2.408,-.3499,.0036;1.7488,1.3649,-1.622;-1.6397,-.8309,-.9602;-1.8374,-1.7346,.2383;2.3273,-1.325,1.0571;2.2581,2.6895,-1.3509;-3.6385,-.1164,1.6879;3.7237,-1.6275,1.5335;3.4846,2.6953,-.4724;-4.3422,.958,.8845;-2.2826,-1.1321,-1.7878;-1.8518,.2122,-.7321;-1.1638,-1.4592,1.0509;-1.6203,-2.77,-.0291;1.7192,-.9341,1.8771;1.8391,-2.2238,.6722;2.4858,3.0976,-2.3345;1.4617,3.2951,-.9136;-4.1634,-.2872,2.6284;-2.6227,.1853,1.9468;4.3475,-2.0264,.7338;4.2059,-.7404,1.9442;3.675,-2.3769,2.3238;3.2666,2.3755,.5465;4.2762,2.0655,-.8771;3.8671,3.7156,-.4176;-5.367,.6716,.6501;-4.3817,1.888,1.4553;-3.8298,1.1648,-.0541; 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 1528.6105022014 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 1.471e-04 Time for diagonalization 0.214 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 0.372 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:.0625,-.9486,-1.6241;-3.5441,-1.7311,.8479;.1239,1.371,.907;1.1057,.4544,-.4796;2.408,-.3499,.0036;1.7488,1.3649,-1.622;-1.6397,-.8309,-.9602;-1.8374,-1.7346,.2383;2.3273,-1.325,1.0571;2.2581,2.6895,-1.3509;-3.6385,-.1164,1.6879;3.7237,-1.6275,1.5335;3.4846,2.6953,-.4724;-4.3422,.958,.8845;-2.2826,-1.1321,-1.7878;-1.8518,.2122,-.7321;-1.1638,-1.4592,1.0509;-1.6203,-2.77,-.0291;1.7192,-.9341,1.8771;1.8391,-2.2238,.6722;2.4858,3.0976,-2.3345;1.4617,3.2951,-.9136;-4.1634,-.2872,2.6284;-2.6227,.1853,1.9468;4.3475,-2.0264,.7338;4.2059,-.7404,1.9442;3.675,-2.3769,2.3238;3.2666,2.3755,.5465;4.2762,2.0655,-.8771;3.8671,3.7156,-.4176;-5.3671,.6716,.6501;-4.3817,1.888,1.4553;-3.8298,1.1648,-.0541; 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:.0625,-.9486,-1.6241;-3.5441,-1.7311,.8479;.1239,1.371,.907;1.1057,.4544,-.4796;2.408,-.3499,.0036;1.7488,1.3649,-1.622;-1.6397,-.8309,-.9602;-1.8374,-1.7346,.2383;2.3273,-1.325,1.0571;2.2581,2.6895,-1.3509;-3.6385,-.1164,1.6879;3.7237,-1.6275,1.5335;3.4846,2.6953,-.4724;-4.3422,.958,.8845;-2.2826,-1.1321,-1.7878;-1.8518,.2122,-.7321;-1.1638,-1.4592,1.0509;-1.6203,-2.77,-.0291;1.7192,-.9341,1.8771;1.8391,-2.2238,.6722;2.4858,3.0976,-2.3345;1.4617,3.2951,-.9136;-4.1634,-.2872,2.6284;-2.6227,.1853,1.9468;4.3475,-2.0264,.7338;4.2059,-.7404,1.9442;3.675,-2.3769,2.3238;3.2666,2.3755,.5465;4.2762,2.0655,-.8771;3.8671,3.7156,-.4176;-5.367,.6716,.6501;-4.3817,1.888,1.4553;-3.8298,1.1648,-.0541; 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 1879 GEPOL Volume 2154.3272 GEPOL Surface-area 1129.1353 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.88291649 1528.61050220 -3531.49341869 -5800.42423088 2268.93081219 -0.01529875 -4000.74324940 1997.86033291 2.00251398 73.000086718090 73.000086718090 146.000173436179 -120.679253855462 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 -2420.7243 -2420.0413 -2419.4101 -2103.0705 -524.3616 -524.3368 -281.1836 -281.1542 -280.6451 -280.3481 -280.1367 -279.2795 -279.2608 -279.1647 -219.2710 -218.5568 -217.9949 -184.3472 -163.5775 -163.4924 -163.3589 -162.8802 -162.7803 -162.6366 -162.3034 -162.1471 -162.1433 -134.0811 -134.0700 -134.0391 -32.6151 -31.4902 -25.8037 -24.8626 -24.2653 -23.7757 -23.2536 -22.6499 -21.3325 -20.7127 -19.9403 -19.6785 -18.5481 -17.9921 -17.0487 -16.4189 -15.9387 -15.7661 -15.3170 -15.0350 -14.7396 -14.3784 -14.1264 -14.1027 -13.5869 -13.3168 -13.2196 -13.0929 -12.9612 -12.9154 -12.6162 -12.2082 -12.0388 -11.8916 -11.5388 -11.2969 -11.2277 -10.7284 -10.6206 -9.6824 -9.2826 -9.2421 -8.4821 1.7391 2.7507 2.8555 3.0172 3.2367 3.6559 3.8592 3.9472 4.0148 4.2782 4.3205 4.4470 4.6152 4.7688 4.9693 5.0982 5.2025 5.4539 5.5740 5.6067 5.6790 5.8025 5.9171 6.0508 6.0909 6.2559 6.4902 6.5233 6.7737 6.9459 7.1302 7.4710 7.6557 7.7467 8.0202 8.1666 8.2436 8.3495 8.5756 8.6079 8.8091 8.8710 8.9970 9.1825 9.2473 9.3369 9.6368 9.7957 9.9574 10.0614 10.1192 10.4306 10.8643 10.9226 11.1641 11.3797 11.4671 11.7060 12.0710 12.2538 12.3499 12.4036 12.7733 13.1015 13.2908 13.4408 13.4944 13.5416 13.6326 13.7281 13.8068 13.8815 13.9415 14.0046 14.1458 14.3122 14.4045 14.4646 14.6609 14.6942 14.7638 14.8610 15.0171 15.0921 15.2081 15.2670 15.5006 15.7138 15.7440 15.8624 16.0131 16.1999 16.4173 16.4532 16.5607 16.7884 17.1956 17.3222 17.4231 17.7978 17.9974 18.2129 18.4464 18.5791 18.7603 18.9821 19.3393 19.3951 19.5538 19.7869 20.1833 20.3860 20.7514 21.1282 21.2420 21.2903 21.7728 22.0127 22.3097 22.5983 22.8576 22.9436 23.1491 23.4812 23.7400 24.1338 24.3977 24.4268 24.5872 25.0134 25.2769 25.4791 25.5535 25.7443 25.9063 25.9363 26.4706 26.7984 26.8521 26.9994 27.2896 27.7045 27.7937 27.8206 28.0334 28.2062 28.3370 28.4336 28.5983 28.8142 29.1035 29.3005 29.6068 29.7627 30.1444 30.3119 30.4961 30.5911 31.0205 31.0819 31.2638 31.3194 31.6446 31.8843 32.1954 32.2413 32.4457 32.5408 32.6180 32.8863 33.0053 33.3555 33.5689 33.7386 33.8489 34.0532 34.1914 34.4740 34.5869 34.7235 34.8234 35.1315 35.3077 35.6547 35.7395 35.8795 35.9344 36.5093 36.9379 37.3306 37.5943 37.9604 38.2969 38.3702 38.5611 38.9826 39.4593 39.6766 39.8531 40.0472 40.2123 40.3803 40.5549 40.9807 41.0668 41.1330 41.3387 41.4774 41.5908 41.7695 41.8189 42.0019 42.0934 42.3237 42.4319 42.5807 42.6455 42.8212 43.0151 43.2007 43.3190 43.4651 43.5292 43.6243 43.8629 43.9170 44.2533 44.3500 44.5946 44.7252 44.8101 44.9096 45.0115 45.4250 45.4846 45.4950 45.5943 45.7989 45.8391 46.0516 46.1773 46.4589 46.5969 46.9971 47.1352 47.1642 47.5653 47.6662 48.0058 48.2660 48.6272 48.7854 49.0781 49.2891 49.3348 49.6589 50.0608 50.1931 50.4482 50.9745 51.3264 51.3647 51.6201 52.1666 52.5839 52.6399 53.0597 53.5364 53.7717 53.8551 54.0868 54.4906 54.9755 55.1457 55.3406 55.6043 55.8531 56.1228 56.8456 57.0817 57.2099 57.3557 57.9405 58.0134 58.5272 58.7969 58.9226 59.4137 59.5985 59.6864 59.9818 60.1887 60.4850 60.9529 61.3710 61.4050 61.7054 62.0411 62.3115 62.8662 63.5019 64.1619 64.4238 65.1515 65.6014 65.9586 66.5484 66.8900 67.0090 67.5492 67.7587 67.9210 68.2394 69.0195 69.2386 69.9478 70.0223 70.2663 70.4748 70.7682 71.2763 71.4840 71.7424 72.2425 72.3788 72.5111 72.7755 72.8494 73.3237 73.6178 73.7956 73.9388 74.0372 74.4043 74.6479 74.9431 75.0652 75.7046 76.2431 76.5166 76.9769 77.1704 77.5856 77.9783 78.2384 78.3290 78.9550 79.1402 79.3089 80.3139 80.4391 80.6803 80.8204 80.8716 81.0101 81.2694 81.4988 81.9636 82.0758 82.3808 82.5715 82.7920 82.9769 83.1179 83.4023 83.5422 83.9605 84.0941 84.4145 84.6373 85.1563 85.2207 85.3820 85.5106 86.0290 86.0708 86.2947 86.5884 86.6715 86.9273 87.1662 87.5393 87.6248 87.8056 87.9154 88.0458 88.2845 88.5927 88.9135 89.0404 89.3294 89.6416 89.6466 89.8097 89.9888 90.2597 90.4397 90.8356 90.9185 91.2628 91.2896 91.6820 91.8180 91.9361 92.1371 92.4996 93.3606 93.4360 93.8751 94.0475 94.3877 94.5954 95.2584 96.1206 97.1914 97.4462 97.6361 97.9531 98.0904 98.1369 98.2436 98.8399 99.0835 99.4422 99.6146 99.8071 100.0688 100.3025 100.6398 100.8238 100.9635 101.0729 101.3035 101.4968 101.7017 102.0189 102.0498 102.2054 102.4556 102.6854 102.9710 103.4483 103.8576 104.0950 104.4322 104.8287 105.1109 105.3293 105.5309 105.7495 106.1377 106.2877 106.3740 106.5517 106.9616 107.3857 107.5231 107.7943 108.1232 108.8072 108.9856 109.0551 109.2493 109.5064 109.8608 109.9995 110.1363 110.2865 110.7152 110.8622 110.9110 111.2419 111.3247 111.8030 112.0256 112.1753 112.6482 112.7361 112.9186 113.3834 113.4630 113.6348 113.7094 113.7685 113.9781 113.9979 114.6162 114.7138 114.8121 114.8425 115.0583 115.2907 115.4248 115.9130 116.7462 117.0297 117.2847 117.6579 118.4537 118.6234 118.7750 118.8960 119.5769 119.8221 120.0620 120.4594 120.7325 121.2727 121.3147 121.4878 121.6758 122.1814 122.3561 122.6328 122.7748 123.0445 123.1777 123.8326 126.3062 126.4398 126.7202 126.9060 127.1767 127.4649 127.8024 128.3015 128.4266 128.5294 129.2890 129.6976 129.8030 130.1003 130.5043 130.6310 132.0607 133.0775 133.2864 133.6191 133.7813 134.0013 134.1835 134.7133 134.7918 134.8966 135.1437 135.4649 136.4236 136.5138 136.8384 136.8950 137.7978 138.3440 138.4335 138.5169 139.6223 140.6078 141.6197 141.8123 142.7295 142.9198 143.1120 143.6506 143.7899 143.8576 144.2434 144.8744 145.2979 145.5960 147.1039 147.1696 147.5915 147.9730 148.1757 148.2002 148.2975 148.3593 148.4778 148.6075 148.7194 148.8884 149.1343 149.7986 150.1996 150.4261 150.5771 150.6884 150.8068 151.0714 152.1621 152.2711 152.4087 152.8248 153.0347 153.2798 153.3951 153.7118 154.7268 155.1420 155.6683 156.2412 156.3973 156.5444 156.7584 157.1038 157.3985 157.7542 158.0413 158.2717 158.6732 160.2439 161.9346 162.4168 163.5713 166.3034 167.5064 168.3635 169.0078 171.2540 172.7899 179.0377 182.7296 183.6736 184.4202 185.0062 187.0260 187.6256 187.9883 188.2118 188.6658 189.0615 189.1270 189.3975 189.7006 189.9203 190.7051 190.9795 191.6932 191.7981 192.5616 194.8889 197.3449 197.8454 199.4378 199.9702 201.8336 211.2163 219.6472 230.3732 246.6018 247.3749 247.6353 249.4047 256.2064 257.8180 258.6751 262.2188 262.8549 432.4802 522.5201 527.3778 538.3224 632.4944 634.2953 635.8634 635.9759 636.3485 645.9772 646.4662 646.7845 1202.5514 1203.6344 -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 -0.178687 -0.185083 -0.458855 0.656073 -0.336224 -0.352541 -0.071796 -0.140710 0.046904 0.023550 -0.084504 -0.248118 -0.237011 -0.260300 0.128509 0.103605 0.100290 0.119580 0.091834 0.093916 0.109539 0.094187 0.108376 0.085689 0.089427 0.087795 0.088670 0.076391 0.090775 0.097913 0.087425 0.093031 0.080351 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 16.1787 16.1851 16.4589 14.3439 8.3362 8.3525 6.0718 6.1407 5.9531 5.9765 6.0845 6.2481 6.2370 6.2603 0.8715 0.8964 0.8997 0.8804 0.9082 0.9061 0.8905 0.9058 0.8916 0.9143 0.9106 0.9122 0.9113 0.9236 0.9092 0.9021 0.9126 0.9070 0.9196 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 -0.1787 -0.1851 -0.4589 0.6561 -0.3362 -0.3525 -0.0718 -0.1407 0.0469 0.0235 -0.0845 -0.2481 -0.2370 -0.2603 0.1285 0.1036 0.1003 0.1196 0.0918 0.0939 0.1095 0.0942 0.1084 0.0857 0.0894 0.0878 0.0887 0.0764 0.0908 0.0979 0.0874 0.0930 0.0804 2.2912 2.1631 1.9810 5.3862 2.0871 2.1222 3.8049 4.0021 3.8329 3.8736 3.8881 3.9703 3.8862 3.9479 1.0201 1.0489 1.0259 1.0121 1.0037 0.9967 0.9900 1.0086 1.0065 1.0255 1.0037 1.0047 1.0062 1.0207 1.0070 1.0092 1.0072 1.0047 1.0042 2.2912 2.1631 1.9810 5.3862 2.0871 2.1222 3.8049 4.0021 3.8329 3.8736 3.8881 3.9703 3.8862 3.9479 1.0201 1.0489 1.0259 1.0121 1.0037 0.9967 0.9900 1.0086 1.0065 1.0255 1.0037 1.0047 1.0062 1.0207 1.0070 1.0092 1.0072 1.0047 1.0042 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1331 0.9202 1.0343 0.9666 1.7481 1.1577 1.2162 0.8730 0.8723 0.9152 0.9730 0.9951 1.0087 0.9790 0.9778 0.9730 0.9741 0.9570 0.9767 0.9978 0.9473 0.9868 0.9799 0.9925 0.9923 0.9845 0.9818 0.9856 0.9817 0.9940 0.9846 0.9860 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 -0.015374314 -2002.898290805722 2.72958 -1.86645 0.86312 3.97622 -3.74582 0.23040 8.32333 -8.06672 0.25661 0.92947 2.36252