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:-.7386,.7838,-1.2091;-3.4218,-1.0916,.0366;1.3178,1.6554,1.3817;1.0325,.5174,-.1501;1.033,-1.0594,.1295;2.1291,.6237,-1.3149;-1.8987,1.2581,.1134;-2.4193,.1106,.9537;2.1531,-1.6729,.8132;2.886,1.8224,-1.5725;-2.2456,-2.4361,-.3004;1.7763,-2.0498,2.2223;2.0632,2.9119,-2.2144;-1.843,-3.2235,.9294;-2.7158,1.7548,-.4103;-1.4111,2.0058,.7413;-3.0666,.5346,1.7241;-1.613,-.4002,1.4815;2.4133,-2.552,.2252;3.0198,-1.0088,.8091;3.3367,2.1705,-.6414;3.6894,1.5029,-2.2339;-2.7656,-3.0812,-1.0109;-1.3781,-2.0324,-.8199;2.6223,-2.5492,2.6953;1.5296,-1.1706,2.8163;.931,-2.7368,2.2427;2.7222,3.7426,-2.468;1.5866,2.5701,-3.1327;1.2941,3.2943,-1.5437;-1.3532,-2.5953,1.6736;-2.7077,-3.6896,1.4009;-1.1402,-4.0127,.6559; 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 1575.5837039040 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 1.473e-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 0.156 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:-.7386,.7838,-1.2091;-3.4218,-1.0916,.0366;1.3178,1.6554,1.3817;1.0325,.5174,-.1501;1.033,-1.0594,.1295;2.1291,.6237,-1.3149;-1.8987,1.2581,.1134;-2.4193,.1106,.9537;2.1531,-1.6729,.8132;2.886,1.8224,-1.5725;-2.2456,-2.4361,-.3004;1.7763,-2.0498,2.2223;2.0632,2.9119,-2.2144;-1.843,-3.2235,.9294;-2.7158,1.7548,-.4103;-1.4111,2.0058,.7413;-3.0666,.5346,1.7241;-1.613,-.4002,1.4815;2.4133,-2.552,.2252;3.0198,-1.0088,.8091;3.3367,2.1705,-.6414;3.6894,1.5029,-2.2339;-2.7656,-3.0812,-1.0109;-1.3781,-2.0324,-.8199;2.6223,-2.5492,2.6953;1.5296,-1.1706,2.8163;.931,-2.7368,2.2427;2.7221,3.7426,-2.468;1.5866,2.5701,-3.1327;1.2941,3.2943,-1.5437;-1.3532,-2.5953,1.6736;-2.7077,-3.6896,1.4009;-1.1402,-4.0127,.6559; 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:-.7386,.7838,-1.2091;-3.4218,-1.0916,.0366;1.3178,1.6554,1.3817;1.0325,.5174,-.1501;1.033,-1.0594,.1295;2.1291,.6237,-1.3149;-1.8987,1.2581,.1134;-2.4193,.1106,.9537;2.1531,-1.6729,.8132;2.886,1.8224,-1.5725;-2.2456,-2.4361,-.3004;1.7763,-2.0498,2.2223;2.0632,2.9119,-2.2144;-1.843,-3.2235,.9294;-2.7158,1.7548,-.4103;-1.4111,2.0058,.7413;-3.0666,.5346,1.7241;-1.613,-.4002,1.4815;2.4133,-2.552,.2252;3.0198,-1.0088,.8091;3.3367,2.1705,-.6414;3.6894,1.5029,-2.2339;-2.7656,-3.0812,-1.0109;-1.3781,-2.0324,-.8199;2.6223,-2.5492,2.6953;1.5296,-1.1706,2.8163;.931,-2.7368,2.2427;2.7222,3.7426,-2.468;1.5866,2.5701,-3.1327;1.2941,3.2943,-1.5437;-1.3532,-2.5953,1.6736;-2.7077,-3.6896,1.4009;-1.1402,-4.0127,.6559; 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 1895 GEPOL Volume 2119.0145 GEPOL Surface-area 1104.9641 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.87077173 1575.58370390 -3578.45447564 -5894.70081414 2316.24633851 -0.01778382 -4000.74105616 1997.87028443 2.00250291 73.000041623922 73.000041623922 146.000083247845 -120.685347806402 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 -2420.6883 -2419.9963 -2419.3501 -2103.0493 -524.3719 -524.3542 -281.1554 -281.1259 -280.5880 -280.3148 -280.0811 -279.2107 -279.1872 -279.1363 -219.2364 -218.5120 -217.9372 -184.3247 -163.5462 -163.4553 -163.3232 -162.8374 -162.7368 -162.5888 -162.2433 -162.0906 -162.0868 -134.0653 -134.0443 -134.0132 -32.5964 -31.4630 -25.7900 -24.8115 -24.2052 -23.7098 -23.2747 -22.5864 -21.4145 -20.6653 -20.1825 -19.5778 -18.3700 -17.9608 -16.8522 -16.1278 -15.9941 -15.5891 -15.4653 -15.0985 -14.6444 -14.5303 -14.2566 -14.1422 -13.6548 -13.4636 -13.2490 -12.9748 -12.9033 -12.8067 -12.3388 -12.2547 -11.9052 -11.6357 -11.6081 -11.3475 -11.1677 -10.8371 -10.5462 -9.7216 -9.2983 -9.0596 -8.4594 1.8612 2.7473 3.0060 3.1140 3.2514 3.6906 3.7655 4.0629 4.1489 4.2866 4.3514 4.4501 4.6396 4.8485 5.0043 5.0978 5.2618 5.3857 5.5552 5.7023 5.7911 5.9113 5.9755 6.0019 6.1163 6.4266 6.4502 6.5153 6.8811 7.0492 7.3239 7.5699 7.6343 7.7790 7.9087 8.1040 8.3847 8.4566 8.5738 8.7518 8.8885 9.0538 9.0906 9.1348 9.2615 9.4068 9.7963 9.8821 10.0830 10.1606 10.4702 10.5787 10.6770 11.1335 11.3145 11.6614 11.7465 11.9277 12.1829 12.3436 12.6039 12.7777 12.8561 13.2718 13.3662 13.4160 13.5459 13.6152 13.7349 13.7760 13.8534 13.9096 14.0277 14.1555 14.1754 14.4346 14.5645 14.6631 14.8265 14.9057 15.0545 15.1212 15.2099 15.3260 15.3823 15.4504 15.6787 15.7611 15.9856 16.1931 16.4277 16.5630 16.6462 16.7992 17.0161 17.1609 17.2898 17.5634 17.8068 17.9499 18.2240 18.3438 18.5194 18.6144 18.9184 19.2110 19.4135 19.6553 19.8171 20.2288 20.4691 20.6427 20.9346 21.1704 21.2629 21.5807 22.1083 22.1654 22.4651 22.7696 23.0538 23.1359 23.4455 23.7327 23.8493 24.0988 24.4177 24.7039 24.9428 25.0423 25.2167 25.4629 25.8285 26.0577 26.1892 26.2736 26.5474 26.7123 26.9243 27.2568 27.4561 27.6110 27.7651 27.8410 28.0173 28.3032 28.5586 28.6816 28.8585 29.0271 29.2297 29.4475 29.6685 29.8497 30.2609 30.3906 30.5237 30.9240 31.1737 31.3537 31.4838 31.5725 31.8523 31.9942 32.2314 32.3043 32.4512 32.6615 32.9131 33.1622 33.2246 33.6278 33.6857 33.8764 34.1995 34.2311 34.2714 34.5822 34.7081 34.9865 35.2668 35.5629 35.6116 35.8285 36.0147 36.4201 36.5898 37.0022 37.1475 37.2669 37.8575 37.9951 38.2094 38.3623 39.2001 39.2785 39.4687 39.6270 39.9659 40.2284 40.4010 40.6646 40.8463 40.9337 41.1144 41.1760 41.2223 41.3501 41.6380 41.7252 41.8930 41.9888 42.1221 42.3353 42.6509 42.7942 42.9284 42.9515 43.1955 43.3554 43.5217 43.8082 44.0600 44.2139 44.4660 44.4977 44.6482 44.7212 44.8355 44.9928 45.2952 45.4286 45.5262 45.5878 45.8308 45.9083 46.0555 46.2209 46.3340 46.4868 46.8060 47.1147 47.2256 47.3557 47.5966 47.8046 47.9087 48.0660 48.3122 48.4846 48.9375 48.9937 49.1009 49.7299 49.7990 50.1202 50.3725 50.4818 50.6797 50.9895 51.3793 51.6057 52.2119 52.3519 52.6083 52.8103 53.0085 53.5517 53.8100 54.1624 54.7737 54.8269 55.3791 55.5784 55.8386 55.9531 56.1854 56.7003 56.8767 57.1390 57.4599 57.6883 57.8628 58.0676 58.4894 58.9677 59.1616 59.2657 59.6137 59.6872 60.0007 60.3726 60.8630 61.0399 61.3391 61.4636 62.4034 62.9892 63.3676 63.5701 63.7885 64.4195 64.5364 65.4170 65.5714 65.8753 65.9339 66.4487 66.9099 67.3625 68.0038 68.7990 68.8687 69.1299 69.8332 70.0445 70.3385 70.8110 70.9268 71.1231 71.3065 71.8287 72.0514 72.3461 72.6208 72.8282 73.0000 73.3525 73.6533 73.8030 74.0546 74.2726 74.3329 74.7217 75.0402 75.2269 75.3505 75.7260 76.0724 76.3903 76.8770 77.0154 77.2387 77.6076 78.4327 78.9599 79.1294 79.4351 79.7613 80.0234 80.6765 80.8636 81.0574 81.1439 81.3699 81.6002 81.8284 82.0711 82.4514 82.9118 83.0190 83.2114 83.3522 83.6642 83.7108 83.8564 84.0335 84.4158 84.7305 85.0766 85.2623 85.5755 85.7094 85.9613 86.3384 86.5349 86.6156 86.9240 86.9935 87.2124 87.2866 87.4503 87.5675 87.9360 88.1922 88.3264 88.4686 88.5605 89.0051 89.2653 89.2948 89.3762 89.6054 89.9345 90.1581 90.3959 90.5688 90.7555 90.9045 91.2541 91.3798 91.6743 91.8171 92.0300 93.1620 93.4496 93.6714 93.9118 93.9760 94.3119 94.5449 94.8200 94.9654 95.9085 97.0034 97.3843 97.5902 97.8013 97.9810 98.1655 98.2779 98.6838 99.0109 99.3727 99.9251 100.1590 100.3371 100.5122 100.6184 100.6440 101.1078 101.3131 101.3806 101.5866 101.6537 101.7420 101.8958 102.1810 102.6841 102.8044 103.0579 103.3660 103.4496 104.2162 104.2561 104.6288 104.8732 105.5147 105.6031 105.9806 106.3004 106.3443 106.5146 106.6483 107.0263 107.3440 107.6591 108.0583 108.1603 108.5176 108.9202 109.0379 109.1610 109.6627 109.9458 110.2902 110.5102 110.8988 111.0176 111.1161 111.2289 111.8307 111.8895 111.9700 112.3210 112.4998 112.7494 113.0911 113.3915 113.4327 113.4875 113.7238 113.8507 114.1124 114.2720 114.6697 114.8002 114.9776 115.2137 115.3058 115.3979 115.6107 115.9570 116.8860 117.0522 117.2116 117.6519 118.0128 118.5321 118.7176 119.0604 119.2006 119.5511 119.9095 120.3114 120.5911 120.6948 121.1292 121.3416 121.5531 121.8736 122.1068 122.5199 122.5407 123.1131 123.1836 123.3815 123.9465 125.7042 126.5206 126.6545 127.1414 127.3483 127.7319 127.7735 128.1940 128.7497 128.9625 129.5403 129.6896 130.3459 130.5771 130.7053 131.3895 132.2035 133.2633 133.5901 133.6324 133.8394 134.3262 134.5731 134.7686 134.9623 135.1408 135.1799 135.7176 136.4093 136.6897 136.8003 136.9992 137.3991 137.7828 138.4755 138.7130 139.3025 139.8608 141.4710 141.8840 142.7037 143.2672 143.7410 143.8099 143.9460 144.4873 144.7394 145.0543 145.2481 145.8636 147.1814 147.5533 147.7137 148.2332 148.3601 148.4126 148.5084 148.5988 148.6383 148.9901 149.1662 149.4369 149.8627 149.9424 150.2189 150.6301 150.7923 150.8672 150.9183 151.0964 151.7930 152.1894 152.3733 152.6894 153.1782 153.3907 153.4567 154.1576 154.6546 154.9936 155.6043 156.2876 156.4190 156.8523 156.8750 157.1769 157.9261 158.0885 158.2256 158.4955 159.2200 160.1033 161.5302 162.4902 163.4607 165.7907 167.3880 168.5582 169.6615 170.0436 173.9814 179.1705 181.6347 183.2415 184.2383 187.1084 187.6325 187.9907 188.2141 188.6504 189.0199 189.0875 189.5133 189.8986 190.2661 190.4775 190.7890 191.4271 192.0132 192.3134 192.7777 195.3910 196.9411 198.0882 198.6171 199.5262 201.9487 211.7487 219.4817 230.3496 247.3874 247.7111 248.2196 249.1770 255.4688 256.5560 259.1439 261.1428 262.9955 432.3366 521.5759 530.6420 538.5859 632.8836 633.9954 636.1903 636.4118 636.8068 646.4213 646.6773 647.0234 1202.5882 1203.9970 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 -0.157801 -0.191641 -0.464642 0.662618 -0.351560 -0.373725 -0.113421 -0.101234 0.038727 0.043726 -0.091441 -0.258482 -0.246448 -0.277891 0.124556 0.125807 0.126463 0.086534 0.109777 0.094928 0.093218 0.109474 0.114358 0.084797 0.103698 0.079178 0.093738 0.103143 0.090514 0.074396 0.078240 0.090513 0.099882 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 16.1578 16.1916 16.4646 14.3374 8.3516 8.3737 6.1134 6.1012 5.9613 5.9563 6.0914 6.2585 6.2464 6.2779 0.8754 0.8742 0.8735 0.9135 0.8902 0.9051 0.9068 0.8905 0.8856 0.9152 0.8963 0.9208 0.9063 0.8969 0.9095 0.9256 0.9218 0.9095 0.9001 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 -0.1578 -0.1916 -0.4646 0.6626 -0.3516 -0.3737 -0.1134 -0.1012 0.0387 0.0437 -0.0914 -0.2585 -0.2464 -0.2779 0.1246 0.1258 0.1265 0.0865 0.1098 0.0949 0.0932 0.1095 0.1144 0.0848 0.1037 0.0792 0.0937 0.1031 0.0905 0.0744 0.0782 0.0905 0.0999 2.3021 2.1403 1.9757 5.3850 2.0759 2.0852 3.8911 3.9190 3.8521 3.8493 3.8965 3.9334 3.8996 3.9298 1.0130 1.0352 1.0080 1.0252 0.9968 1.0067 1.0135 0.9914 1.0034 1.0378 1.0101 1.0163 0.9985 1.0106 1.0051 1.0179 0.9990 1.0172 1.0013 2.3021 2.1403 1.9757 5.3850 2.0759 2.0852 3.8911 3.9190 3.8521 3.8493 3.8965 3.9334 3.8996 3.9298 1.0130 1.0352 1.0080 1.0252 0.9968 1.0067 1.0135 0.9914 1.0034 1.0378 1.0101 1.0163 0.9985 1.0106 1.0051 1.0179 0.9990 1.0172 1.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1461 0.9500 0.9752 1.0105 1.7548 1.1777 1.1529 0.8335 0.8642 0.9489 0.9730 0.9794 0.9754 0.9817 0.9658 0.9809 0.9859 0.9579 0.9959 0.9773 0.9338 0.9755 0.9901 0.9881 0.9829 0.9908 0.9830 0.9876 0.9816 0.9945 0.9925 0.9852 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 -0.017056861 -2002.887828595624 3.75973 -2.59036 1.16937 -8.53084 8.16235 -0.36849 4.13704 -4.22981 -0.09277 1.22955 3.12528