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:.0499,-.4022,-1.1796;-3.6928,.105,1.1359;1.1081,.2553,2.0112;1.5442,.2193,.136;2.7275,-.75,-.3381;2.071,1.6425,-.3516;-1.4465,.3607,-.4459;-2.1417,-.5906,.5065;2.7926,-2.1246,.0999;2.3304,1.9717,-1.7353;-4.7943,-.1457,-.2893;3.8649,-2.2901,1.1458;1.3498,3.0165,-2.2002;-5.1883,-1.592,-.5124;-2.077,.606,-1.3003;-1.1782,1.2962,.043;-1.5114,-.7792,1.3758;-2.3348,-1.553,.0311;1.8226,-2.4535,.4802;3.0131,-2.7122,-.7904;3.3541,2.3425,-1.7724;2.2798,1.0834,-2.3675;-5.6753,.4615,-.0756;-4.3335,.2806,-1.1817;4.8359,-1.9595,.7765;3.6265,-1.7348,2.0527;3.9492,-3.3448,1.4083;.3269,2.6387,-2.1857;1.399,3.9138,-1.5834;1.5879,3.3022,-3.225;-5.852,-1.6706,-1.3752;-4.3228,-2.2245,-.7107;-5.7119,-1.9971,.3531; 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 1506.4394652928 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 1.541e-04 Time for diagonalization 0.215 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.374 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:.0499,-.4022,-1.1796;-3.6928,.105,1.1359;1.1081,.2553,2.0112;1.5442,.2193,.136;2.7275,-.75,-.3381;2.071,1.6425,-.3516;-1.4465,.3607,-.4459;-2.1417,-.5906,.5065;2.7926,-2.1246,.0999;2.3304,1.9717,-1.7353;-4.7943,-.1457,-.2893;3.8649,-2.2901,1.1458;1.3498,3.0165,-2.2002;-5.1883,-1.592,-.5124;-2.077,.606,-1.3003;-1.1782,1.2962,.043;-1.5114,-.7792,1.3758;-2.3348,-1.553,.0311;1.8226,-2.4535,.4802;3.0131,-2.7122,-.7904;3.3541,2.3425,-1.7724;2.2798,1.0834,-2.3675;-5.6753,.4615,-.0756;-4.3335,.2806,-1.1817;4.8359,-1.9595,.7765;3.6265,-1.7348,2.0527;3.9492,-3.3448,1.4083;.3269,2.6387,-2.1857;1.399,3.9138,-1.5834;1.5879,3.3022,-3.225;-5.852,-1.6706,-1.3752;-4.3228,-2.2245,-.7107;-5.7119,-1.9971,.3531; 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 "WATER" 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:.0499,-.4022,-1.1796;-3.6928,.105,1.1359;1.1081,.2553,2.0112;1.5442,.2193,.136;2.7275,-.75,-.3381;2.071,1.6425,-.3516;-1.4465,.3607,-.4459;-2.1417,-.5906,.5065;2.7926,-2.1246,.0999;2.3304,1.9717,-1.7353;-4.7943,-.1457,-.2893;3.8649,-2.2901,1.1458;1.3498,3.0165,-2.2002;-5.1883,-1.592,-.5124;-2.077,.606,-1.3003;-1.1782,1.2962,.043;-1.5114,-.7792,1.3758;-2.3348,-1.553,.0311;1.8226,-2.4535,.4802;3.0131,-2.7122,-.7904;3.3541,2.3425,-1.7724;2.2798,1.0834,-2.3675;-5.6753,.4615,-.0756;-4.3335,.2806,-1.1817;4.8359,-1.9595,.7765;3.6265,-1.7348,2.0527;3.9492,-3.3448,1.4083;.3269,2.6387,-2.1857;1.399,3.9138,-1.5834;1.5879,3.3022,-3.225;-5.852,-1.6706,-1.3752;-4.3228,-2.2245,-.7107;-5.7119,-1.9971,.3531; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1880 GEPOL Volume 2130.0212 GEPOL Surface-area 1129.2023 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.87275612 1506.43946529 -3509.31222141 -5756.15964159 2246.84742018 -0.02329315 -4000.72781655 1997.85506043 2.00251154 72.999891681023 72.999891681023 145.999783362045 -120.679960628511 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 -2420.7035 -2420.0430 -2419.3585 -2103.0991 -524.4119 -524.4024 -281.1962 -281.1891 -280.6322 -280.2710 -280.1392 -279.2314 -279.2091 -279.1570 -219.2517 -218.5565 -217.9458 -184.3657 -163.5552 -163.4715 -163.3439 -162.8826 -162.7791 -162.6350 -162.2553 -162.1004 -162.0905 -134.1107 -134.0923 -134.0459 -32.6609 -31.5292 -25.7806 -24.8570 -24.3186 -23.7865 -23.2230 -22.6045 -21.2168 -20.4929 -20.1698 -19.8780 -18.3710 -18.1154 -17.1292 -16.3404 -15.9944 -15.8132 -15.3925 -14.8938 -14.6164 -14.3224 -14.2616 -13.8437 -13.7538 -13.3992 -13.1470 -13.0533 -12.9582 -12.7958 -12.5608 -12.2205 -12.0112 -11.8353 -11.7076 -11.4389 -11.1662 -10.7598 -10.6103 -9.8325 -9.3342 -9.0128 -8.4905 1.8120 2.7449 2.9164 3.3294 3.5017 3.5588 3.7939 3.8120 4.0820 4.3163 4.4127 4.6324 4.6987 4.7649 5.0569 5.0824 5.2520 5.3108 5.5309 5.6711 5.7205 5.8152 5.9581 6.0412 6.0921 6.2105 6.2962 6.4939 6.7278 7.1274 7.2368 7.4260 7.5932 7.8124 7.9162 8.0192 8.1901 8.3963 8.4751 8.5746 8.7424 8.7704 8.9534 9.1439 9.1898 9.4449 9.5376 9.8906 10.0089 10.0891 10.1909 10.3682 10.5885 10.6142 10.8745 11.0583 11.3118 11.6757 12.2155 12.3164 12.6375 12.7161 12.8155 13.0589 13.1412 13.2631 13.4254 13.4882 13.5679 13.6522 13.7266 13.8486 14.0088 14.1857 14.2613 14.4052 14.4858 14.6013 14.7009 14.7710 14.8797 15.0001 15.0889 15.2171 15.2971 15.5073 15.5723 15.7389 15.8649 15.9763 16.1355 16.2034 16.4405 16.5508 16.6651 16.9252 17.1224 17.2790 17.4464 17.5495 18.0168 18.0622 18.2232 18.3738 18.5130 18.7679 18.8663 19.2635 19.4506 19.6628 19.8454 20.1109 20.5014 20.6303 20.8593 21.3314 21.8599 22.0685 22.3270 22.5793 22.9128 23.0546 23.1053 23.4220 23.6572 23.9923 24.0401 24.2775 24.6714 24.8348 25.0489 25.1611 25.2371 25.6601 26.0471 26.1387 26.2961 26.6266 26.8461 26.9811 27.1748 27.2280 27.5286 27.7980 27.8809 28.0516 28.1166 28.2520 28.5496 28.7666 28.9525 29.2981 29.4730 29.9457 30.0641 30.1810 30.3024 30.4572 30.5979 31.2334 31.3618 31.7552 31.7878 31.9258 32.1636 32.2816 32.4760 32.6388 32.7354 32.9358 33.0865 33.2100 33.3036 33.5621 33.8805 34.0136 34.0982 34.3123 34.4596 34.8145 34.9038 35.1293 35.3627 35.7512 35.9326 36.1632 36.3735 36.7356 36.9283 37.1989 37.2877 37.6131 37.7729 38.6578 38.8249 39.0489 39.2785 39.7299 40.1162 40.1989 40.4319 40.5637 40.7311 40.8875 41.1370 41.1986 41.3960 41.4534 41.5978 41.7379 41.7807 41.9794 42.0544 42.2786 42.4213 42.4775 42.6177 42.7755 42.8364 42.9402 43.1171 43.3452 43.4797 43.6710 43.9442 44.0182 44.1888 44.5110 44.5706 44.6039 44.8928 44.9361 45.0742 45.3183 45.5261 45.5733 45.6989 45.8269 45.9531 46.0729 46.1760 46.3532 46.5544 46.8534 47.2588 47.3828 47.5288 47.6044 47.8987 48.0743 48.3025 48.6848 48.8292 48.9644 49.3994 49.6249 49.9568 50.0670 50.1779 50.6284 51.0917 51.6254 52.0324 52.0699 52.2147 52.4370 52.7830 53.0753 53.4907 53.6969 54.4226 54.7280 54.8480 55.1624 55.2267 55.5049 55.7098 56.2478 56.6238 57.0118 57.2310 57.2603 57.7107 57.8396 58.2236 58.5694 58.7230 59.0507 59.3473 59.3916 59.6337 59.8747 59.9481 60.1370 60.3706 60.8551 61.2410 61.6192 62.0603 63.6175 64.1371 64.7661 64.9578 65.3374 65.7684 66.0892 66.1786 66.7612 66.8740 67.6675 68.0177 68.1923 68.4789 69.0337 69.1885 69.6656 70.2458 70.4259 70.6560 70.7615 71.2684 71.6607 71.8760 72.0713 72.2323 72.3301 72.6242 72.8178 73.0289 73.1845 73.4729 73.8803 73.9712 74.3464 74.7823 75.2221 75.4138 75.4642 75.6061 76.1855 76.9274 77.1169 77.4394 77.8294 78.5155 78.6872 79.0676 79.1573 79.3481 79.7432 80.3045 80.4363 80.8164 81.0226 81.1121 81.2694 81.6835 81.9053 82.0579 82.1057 82.3149 82.4131 82.8637 83.1058 83.2170 83.4681 83.7052 84.2157 84.6475 84.9667 85.3709 85.6490 85.8363 86.0384 86.2349 86.4838 86.5562 86.5951 86.8656 86.9942 87.1054 87.3839 87.6152 87.6899 87.9719 88.1490 88.2332 88.2982 88.6860 89.2011 89.3856 89.6401 89.8474 89.8765 90.0325 90.1868 90.3242 90.3665 90.4821 90.6000 91.0822 91.5628 91.8395 92.4934 92.6851 93.3495 93.6674 93.6975 93.7440 94.0152 94.0586 94.8140 94.8728 95.8102 97.2523 97.3715 97.5370 97.7733 97.9172 97.9426 98.2240 98.7038 99.1246 99.1934 99.4134 99.4923 99.9279 100.0473 100.5657 100.6969 100.8216 101.0166 101.1177 101.4053 101.5514 101.8610 101.9452 102.3080 102.4478 102.7554 102.7997 103.3695 103.6792 103.9781 104.2567 104.4738 105.0525 105.2022 105.3357 105.6323 105.8486 105.8627 105.9294 106.8817 107.2122 107.3919 107.5109 107.9285 108.1768 108.4251 108.5783 108.6871 108.8886 109.1009 109.7938 109.8599 110.2087 110.4383 110.6870 110.7768 111.0105 111.0928 111.5575 111.7362 111.8956 112.3416 112.8710 112.9054 113.0135 113.0857 113.1914 113.2879 113.9086 113.9268 114.1942 114.3614 114.4596 114.7197 114.7930 114.8661 115.0231 115.1224 115.3537 115.7782 117.0369 117.6071 118.0893 118.3667 118.5712 118.9861 119.1629 119.4130 119.6408 119.7185 119.9495 120.1124 120.5377 121.1523 121.3994 121.4215 121.7654 122.1803 122.2491 122.7370 122.7770 122.8708 123.8294 124.2373 125.6098 126.3045 126.4146 127.1043 127.1952 127.3497 127.6402 128.2285 128.6213 128.9585 129.3690 129.4562 129.8789 130.0084 130.3241 130.4782 131.7344 133.0946 133.1458 133.4150 133.4731 134.4481 134.6056 134.6780 134.7687 134.8530 135.0206 135.1818 136.1077 136.5737 136.6718 137.1309 137.3356 138.2316 138.5656 138.7913 139.4553 140.8294 141.8687 142.3290 142.6327 142.7663 143.3302 143.4466 143.6204 143.7877 144.3298 144.6602 144.7579 145.8714 147.1968 147.2489 147.3503 147.6589 147.7717 147.9410 148.2416 148.3156 148.3941 148.4417 148.7055 148.8910 149.3555 150.0189 150.2966 150.5047 150.5739 150.6314 150.6692 151.7422 151.9901 152.0238 152.6110 152.8193 153.4477 153.7083 153.7171 153.9263 154.3767 154.6271 155.7722 155.9981 156.4672 156.5420 156.6808 157.2451 157.7169 158.0167 158.0992 158.2719 158.6714 159.4053 161.0297 162.1004 163.3498 166.6669 166.8568 167.8235 168.5121 170.9907 173.9105 179.2891 181.6896 182.5496 185.6719 185.9388 186.8420 187.3803 188.0164 188.5857 188.7483 189.1904 189.4373 189.5310 189.8430 190.1462 190.8562 191.4679 191.6750 191.9248 193.4224 194.9819 195.9695 197.5811 198.0089 199.6514 202.7345 210.9823 219.2526 230.8601 246.8303 247.3232 247.4554 248.8831 255.5484 256.5963 259.1995 261.3764 262.1343 432.2557 523.8173 529.3451 538.9245 632.2204 633.6160 636.0089 636.4242 637.0750 646.1038 646.4951 646.5503 1202.1163 1203.4043 -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 -0.190201 -0.183374 -0.454525 0.648976 -0.356296 -0.352232 -0.095492 -0.141111 0.048372 0.037010 -0.101969 -0.237140 -0.231252 -0.252892 0.139375 0.110387 0.121787 0.113713 0.082864 0.111367 0.108322 0.090898 0.106280 0.096037 0.089569 0.073714 0.094282 0.076166 0.091964 0.095238 0.093795 0.086734 0.079636 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 16.1902 16.1834 16.4545 14.3510 8.3563 8.3522 6.0955 6.1411 5.9516 5.9630 6.1020 6.2371 6.2313 6.2529 0.8606 0.8896 0.8782 0.8863 0.9171 0.8886 0.8917 0.9091 0.8937 0.9040 0.9104 0.9263 0.9057 0.9238 0.9080 0.9048 0.9062 0.9133 0.9204 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 -0.1902 -0.1834 -0.4545 0.6490 -0.3563 -0.3522 -0.0955 -0.1411 0.0484 0.0370 -0.1020 -0.2371 -0.2313 -0.2529 0.1394 0.1104 0.1218 0.1137 0.0829 0.1114 0.1083 0.0909 0.1063 0.0960 0.0896 0.0737 0.0943 0.0762 0.0920 0.0952 0.0938 0.0867 0.0796 2.2669 2.1641 1.9947 5.4366 2.0648 2.0987 3.8257 3.9641 3.8407 3.8654 3.9506 3.9474 3.9339 3.9153 1.0076 1.0369 1.0288 1.0115 1.0099 0.9933 0.9964 1.0015 1.0015 1.0082 1.0041 1.0188 1.0078 1.0093 1.0036 1.0086 1.0050 1.0013 1.0126 2.2669 2.1641 1.9947 5.4366 2.0648 2.0987 3.8257 3.9641 3.8407 3.8654 3.9506 3.9474 3.9339 3.9153 1.0076 1.0369 1.0288 1.0115 1.0099 0.9933 0.9964 1.0015 1.0015 1.0082 1.0041 1.0188 1.0078 1.0093 1.0036 1.0086 1.0050 1.0013 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 1.1130 0.9026 1.0043 1.0202 1.8147 1.1510 1.2200 0.8293 0.8331 0.9249 0.9772 0.9848 0.9753 1.0028 0.9810 0.9821 0.9763 0.9736 0.9775 0.9898 0.9407 0.9783 0.9943 0.9900 0.9821 0.9854 0.9807 0.9891 0.9862 0.9843 0.9898 0.9911 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 -0.014501105 -2002.887257225785 -7.47232 7.29974 -0.17258 -4.31202 3.58179 -0.73023 -9.91720 7.23059 -2.68661 2.78942 7.09015