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:-.1245,-1.34,-.7902;-3.7975,.5357,.8694;1.2073,.395,1.8171;1.2597,.0366,-.0772;2.6092,-.5851,-.6762;1.0502,1.297,-1.0365;-1.5807,-1.0059,.2622;-2.2623,.3057,-.0744;3.2719,-1.6944,-.0349;1.5709,2.6053,-.7227;-5.0476,.0024,-.336;4.4678,-1.2222,.7523;3.0735,2.6858,-.8379;-5.0005,-1.4639,-.7141;-1.2673,-1.0412,1.3057;-2.2374,-1.8574,.0854;-2.485,.3775,-1.1401;-1.6113,1.1443,.1754;2.5755,-2.2418,.6054;3.5709,-2.3651,-.8399;1.092,3.2675,-1.4426;1.2373,2.8962,.2757;-6.0017,.2407,.1386;-4.9714,.6355,-1.2221;4.1723,-.5822,1.5836;4.9899,-2.0878,1.1634;5.1713,-.6772,.1221;3.4217,2.3496,-1.8148;3.3779,3.7262,-.7163;3.5804,2.1056,-.0661;-5.8349,-1.7032,-1.3767;-4.084,-1.7177,-1.2476;-5.0748,-2.1056,.1639; 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 1515.6362095230 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 1.557e-04 Time for diagonalization 0.212 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:-.1245,-1.34,-.7902;-3.7975,.5357,.8694;1.2073,.395,1.8171;1.2597,.0366,-.0772;2.6092,-.5851,-.6762;1.0502,1.297,-1.0365;-1.5807,-1.0059,.2622;-2.2623,.3057,-.0744;3.2719,-1.6944,-.0349;1.5709,2.6053,-.7227;-5.0476,.0025,-.336;4.4678,-1.2222,.7523;3.0735,2.6858,-.8379;-5.0005,-1.4639,-.7141;-1.2673,-1.0412,1.3057;-2.2374,-1.8574,.0854;-2.485,.3775,-1.1401;-1.6113,1.1443,.1754;2.5755,-2.2418,.6054;3.5709,-2.3651,-.8399;1.092,3.2675,-1.4426;1.2373,2.8962,.2757;-6.0017,.2407,.1386;-4.9714,.6355,-1.2221;4.1723,-.5822,1.5836;4.9899,-2.0878,1.1634;5.1713,-.6772,.1221;3.4217,2.3496,-1.8148;3.3779,3.7262,-.7163;3.5804,2.1056,-.0661;-5.8349,-1.7032,-1.3767;-4.084,-1.7177,-1.2476;-5.0748,-2.1056,.1639; 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:-.1245,-1.34,-.7902;-3.7975,.5357,.8694;1.2073,.395,1.8171;1.2597,.0366,-.0772;2.6092,-.5851,-.6762;1.0502,1.297,-1.0365;-1.5807,-1.0059,.2622;-2.2623,.3057,-.0744;3.2719,-1.6944,-.0349;1.5709,2.6053,-.7227;-5.0476,.0024,-.336;4.4678,-1.2222,.7523;3.0735,2.6858,-.8379;-5.0005,-1.4639,-.7141;-1.2673,-1.0412,1.3057;-2.2374,-1.8574,.0854;-2.485,.3775,-1.1401;-1.6113,1.1443,.1754;2.5755,-2.2418,.6054;3.5709,-2.3651,-.8399;1.092,3.2675,-1.4426;1.2373,2.8962,.2757;-6.0017,.2407,.1386;-4.9714,.6355,-1.2221;4.1723,-.5822,1.5836;4.9899,-2.0878,1.1634;5.1713,-.6772,.1221;3.4217,2.3496,-1.8148;3.3779,3.7262,-.7163;3.5804,2.1056,-.0661;-5.8349,-1.7032,-1.3767;-4.084,-1.7177,-1.2476;-5.0748,-2.1056,.1639; 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 1901 GEPOL Volume 2145.3615 GEPOL Surface-area 1137.9509 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2002.88459173 1515.63620952 -3518.52080126 -5774.73064152 2256.20984027 -0.01690645 -4000.74122017 1997.85662844 2.00251668 73.000078529358 73.000078529358 146.000157058717 -120.679296504854 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 -2420.6913 -2420.0598 -2419.3483 -2103.0416 -524.3610 -524.3605 -281.1929 -281.1646 -280.6156 -280.3536 -280.1963 -279.2639 -279.2277 -279.2245 -219.2401 -218.5739 -217.9336 -184.3164 -163.5462 -163.4586 -163.3311 -162.8992 -162.7958 -162.6536 -162.2391 -162.0878 -162.0831 -134.0549 -134.0388 -134.0047 -32.6072 -31.5060 -25.8068 -24.8942 -24.2370 -23.7404 -23.2491 -22.6504 -21.3440 -20.7836 -20.0357 -19.6897 -18.5463 -17.8892 -17.0516 -16.2837 -16.0025 -15.8101 -15.1814 -14.9753 -14.7946 -14.4800 -14.1341 -13.9756 -13.6821 -13.5276 -13.3139 -13.0588 -12.8605 -12.8452 -12.6809 -12.3648 -11.9841 -11.7191 -11.4951 -11.3028 -11.2196 -10.7702 -10.6289 -9.8186 -9.2676 -9.0636 -8.5036 1.8840 2.7281 3.1504 3.2005 3.3945 3.5467 3.6170 3.9312 4.0117 4.1300 4.3814 4.4401 4.6873 4.7813 4.8797 5.1728 5.4070 5.4405 5.5084 5.5764 5.6618 5.7300 5.8034 5.8479 6.0596 6.2920 6.3296 6.5441 6.8737 7.0664 7.1252 7.3587 7.5602 7.7309 7.9451 8.0270 8.2368 8.2787 8.4203 8.6589 8.7404 8.8630 9.0339 9.1173 9.4318 9.4753 9.7273 9.7850 10.0259 10.0703 10.1789 10.2871 10.4709 10.9518 11.2132 11.4840 11.6000 11.7072 12.1403 12.3215 12.6248 12.6393 12.8595 12.9394 13.1690 13.3881 13.4197 13.5315 13.5497 13.6962 13.7559 13.8311 13.8871 14.0381 14.1991 14.3651 14.4700 14.6228 14.6473 14.7185 14.8792 14.9420 15.0284 15.0827 15.1886 15.3296 15.3890 15.5447 15.6686 15.8362 16.0035 16.2288 16.3959 16.5326 16.6713 16.8746 17.1024 17.4392 17.4698 17.8565 17.9325 18.0512 18.2029 18.2745 18.5891 18.8227 18.8434 19.0934 19.3799 20.1740 20.3443 20.6131 20.7534 20.9079 21.5241 21.6508 21.7455 22.0491 22.3199 22.5602 22.7173 23.1112 23.6079 23.7227 23.7901 24.1109 24.1946 24.6928 24.7844 24.9307 25.1478 25.2268 25.5352 25.6646 25.9570 26.0798 26.5147 26.6494 26.7920 26.9879 27.3341 27.4727 27.5130 27.7961 27.9569 28.0557 28.2399 28.4960 28.6996 28.8366 28.9217 29.1589 29.5894 29.8694 30.1580 30.3261 30.5838 30.8046 30.8895 30.9819 31.2741 31.6781 31.8119 31.9306 32.1360 32.2814 32.4823 32.7261 32.8137 32.9959 33.2668 33.3385 33.5366 33.8570 34.0302 34.3345 34.3892 34.5346 34.7278 34.8752 35.0618 35.2011 35.4676 35.7233 35.9221 36.0111 36.5128 36.7101 36.9894 37.3393 37.4029 37.9881 38.1497 38.3561 38.9382 39.0913 39.4677 39.7023 39.9254 40.1275 40.3282 40.5077 40.6254 40.8235 41.1228 41.1451 41.2764 41.3997 41.5204 41.7500 41.8863 42.0148 42.1021 42.1740 42.2575 42.5005 42.5256 42.7052 42.8380 43.0892 43.3862 43.4808 43.6552 43.8126 44.0384 44.1280 44.1812 44.3835 44.4167 44.5299 44.8316 44.8978 45.0757 45.2255 45.4869 45.6882 45.8345 46.0758 46.1909 46.3653 46.4150 46.4800 47.0730 47.1955 47.4491 47.5508 47.6114 47.7083 47.9151 48.0928 48.4074 48.6586 48.8777 49.0793 49.3829 49.6069 49.9555 50.1582 50.4846 50.7371 51.2274 51.5304 51.5974 52.2985 52.3354 52.8937 53.1694 53.2495 53.8799 53.9594 54.2245 54.6101 54.6920 55.1182 55.2344 55.8571 55.9633 56.0799 56.2868 56.4805 56.7691 57.0361 57.1360 57.6560 58.4399 58.5760 58.8480 59.1856 59.4704 59.5573 59.7059 59.9489 60.3302 60.4038 60.6648 60.9361 61.0524 62.2530 62.4827 63.0481 63.7297 64.3695 64.9829 65.3339 65.8135 66.4452 66.5780 66.8562 67.0405 67.2448 67.7948 68.0061 68.5945 68.8395 69.5490 70.0021 70.1446 70.3323 70.4652 70.7935 71.2743 71.6929 71.7930 72.1818 72.7291 72.8897 72.9981 73.2680 73.6229 73.8269 74.1041 74.1898 74.3200 74.4953 74.7465 75.0517 75.5173 75.7149 76.1533 76.2840 76.5905 77.2907 77.4607 78.0268 78.1074 78.5768 79.1241 79.3527 79.4732 80.1716 80.3753 80.5069 80.7737 80.8758 81.0289 81.3651 81.5435 81.7143 81.9591 82.3477 82.4739 82.5782 82.7573 83.1175 83.6255 83.8214 84.0123 84.3391 84.6181 85.0589 85.3808 85.5887 85.6786 86.0889 86.2673 86.4081 86.5266 86.7039 86.8305 86.9305 87.2164 87.2846 87.3995 87.8582 88.2426 88.3641 88.5439 88.6820 88.8401 89.2347 89.3280 89.3826 89.7565 89.9469 90.0535 90.3030 90.3411 90.4649 90.6017 91.1233 91.3677 91.4239 91.8896 91.9725 92.5334 92.7489 93.4010 93.5459 93.8697 94.0773 94.7765 94.8399 95.3287 95.8510 97.2170 97.3061 97.4849 97.7121 97.9825 98.1919 98.5854 98.7444 99.1015 99.2509 99.8377 99.9904 100.0816 100.4763 100.6197 100.7500 100.8563 101.1123 101.2918 101.4651 101.6512 101.7563 102.0835 102.1952 102.4555 102.6556 103.2588 103.3995 103.8600 104.1695 104.3593 104.9573 105.1329 105.2993 105.4307 105.5431 105.9513 106.2422 106.4368 106.7242 107.0561 107.3927 107.4688 107.7600 107.9280 108.6637 108.7927 108.8008 108.9914 109.2765 109.8461 110.0921 110.1257 110.3941 110.7676 110.8985 111.0592 111.2065 111.7222 111.7533 111.9445 112.2017 112.5498 112.8116 112.8555 113.0726 113.3902 113.6065 113.6997 113.9900 114.0492 114.1236 114.5313 114.7630 114.8847 115.0089 115.0190 115.4112 115.8849 116.2000 116.3170 117.4634 117.7434 118.0780 118.2943 118.5840 119.0057 119.0967 119.5240 119.6904 119.7610 120.2758 120.6321 121.3168 121.4082 121.5547 121.6862 122.2066 122.4624 122.6370 122.8846 122.9584 123.0927 123.8874 126.3792 126.4377 126.6766 127.0763 127.2123 127.2749 127.5757 128.2482 128.3490 128.6735 129.2881 129.4418 129.6332 129.7458 130.3465 130.5197 131.9623 133.1517 133.2433 133.5290 133.9462 134.0918 134.6086 134.6682 134.7005 134.7887 135.1362 135.1926 136.4125 136.4887 136.8194 136.9459 137.4831 138.1233 138.4174 138.7466 139.4763 140.6772 141.4742 141.8533 142.4354 143.0865 143.3136 143.4176 143.7561 143.9100 144.1312 144.7566 145.3540 145.6200 147.0794 147.2311 147.3606 147.6123 147.8527 148.0494 148.1965 148.3380 148.3713 148.6882 148.8236 148.9761 149.5492 149.8088 150.0478 150.3482 150.5640 150.7835 150.9479 152.0140 152.0927 152.1631 152.4762 152.9878 153.1485 153.4914 153.5712 153.8457 154.4738 154.9130 155.7726 155.8596 156.4986 156.6891 156.8323 157.1318 157.2424 158.0605 158.0907 158.2341 158.8676 159.8146 161.2142 162.2148 162.8978 166.7985 166.9982 168.1194 169.3269 171.4977 173.4007 179.2915 182.2507 183.3546 184.3600 185.8552 187.0937 187.5143 187.8249 188.3999 188.6889 189.0713 189.2061 189.6777 190.0610 190.1141 190.8308 191.3947 191.7391 191.8791 193.0497 194.9916 196.7545 197.4747 199.4726 199.8928 201.5465 211.1586 218.9314 230.8069 246.8545 247.3276 247.8696 248.3883 256.2466 257.6542 259.0811 261.7446 262.3225 432.8953 521.5601 528.4669 538.5630 631.6986 634.5753 635.4940 636.3435 636.5588 646.3328 646.3854 646.7690 1202.9193 1203.8425 -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 -0.169531 -0.176829 -0.454890 0.640416 -0.358768 -0.347169 -0.119487 -0.122109 0.046163 0.036122 -0.101047 -0.248318 -0.237620 -0.259862 0.124125 0.134344 0.110870 0.111784 0.085340 0.108776 0.109998 0.091718 0.104760 0.092652 0.078198 0.098721 0.090230 0.090821 0.098335 0.075589 0.100061 0.083588 0.083017 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 16.1695 16.1768 16.4549 14.3596 8.3588 8.3472 6.1195 6.1221 5.9538 5.9639 6.1010 6.2483 6.2376 6.2599 0.8759 0.8657 0.8891 0.8882 0.9147 0.8912 0.8900 0.9083 0.8952 0.9073 0.9218 0.9013 0.9098 0.9092 0.9017 0.9244 0.8999 0.9164 0.9170 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 -0.1695 -0.1768 -0.4549 0.6404 -0.3588 -0.3472 -0.1195 -0.1221 0.0462 0.0361 -0.1010 -0.2483 -0.2376 -0.2599 0.1241 0.1343 0.1109 0.1118 0.0853 0.1088 0.1100 0.0917 0.1048 0.0927 0.0782 0.0987 0.0902 0.0908 0.0983 0.0756 0.1001 0.0836 0.0830 2.2994 2.1688 1.9839 5.4235 2.0843 2.0854 3.8624 3.9116 3.8502 3.8533 3.9691 3.9311 3.9116 3.9031 1.0374 1.0087 1.0179 1.0298 1.0118 0.9938 0.9902 1.0128 1.0007 1.0101 1.0183 1.0099 1.0022 1.0062 1.0098 1.0130 1.0052 0.9993 1.0126 2.2994 2.1688 1.9839 5.4235 2.0843 2.0854 3.8624 3.9116 3.8502 3.8533 3.9691 3.9311 3.9116 3.9031 1.0374 1.0087 1.0179 1.0298 1.0118 0.9938 0.9902 1.0128 1.0007 1.0101 1.0183 1.0099 1.0022 1.0062 1.0098 1.0130 1.0052 0.9993 1.0126 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1645 0.9411 0.9725 1.0436 1.7656 1.1591 1.1795 0.8437 0.8646 0.9184 0.9874 0.9772 0.9882 0.9853 0.9716 0.9837 0.9770 0.9644 0.9761 0.9932 0.9387 0.9773 0.9985 0.9830 0.9863 0.9899 0.9868 0.9848 0.9808 0.9826 0.9910 0.9895 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 -0.015077415 -2002.899669148993 -0.85907 0.98575 0.12668 0.18839 -0.47679 -0.28841 -4.37929 3.15453 -1.22476 1.26462 3.21441