Orca 5.0.2 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 33 34 35 S S S P O O C 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 H H 1 1 1 2 3 3 4 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 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.2554,-.1222,1.1249;-.4882,-1.3131,1.1366;-.9332,-.5278,-2.14;-1.2685,-.0164,-.3158;-2.7881,.0209,.1843;-.7689,1.4623,-.0184;3.4616,.1096,-.2513;4.1964,-1.1887,-.5542;2.7582,.644,-1.4898;4.4367,1.1518,.2899;1.2238,-1.4972,.5556;-3.7019,-1.0707,-.0598;-.787,2.0884,1.283;-4.6315,-.749,-1.2023;-1.9553,3.0321,1.4213;4.959,-1.0138,-1.3177;4.6949,-1.5842,.3316;3.5285,-1.9606,-.9402;3.4888,.8194,-2.2839;2.2512,1.5872,-1.2847;2.0178,-.0536,-1.882;4.9682,.7917,1.1722;5.1811,1.3853,-.4743;3.9328,2.084,.552;1.2227,-1.5843,-.5319;1.5653,-2.4473,.9656;-3.1539,-1.9966,-.2537;-4.2532,-1.2065,.8705;-.7952,1.3327,2.071;.1582,2.6237,1.3585;-4.0934,-.6608,-2.146;-5.3613,-1.5533,-1.3047;-5.179,.1771,-1.0235;-1.96,3.7838,.6315;-2.9115,2.51,1.4127;-1.8711,3.5552,2.3749; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1719.3159417402 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 1.522e-04 Time for diagonalization 0.253 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.388 sec 16 16 16 15 8 8 6 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 1 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.2554,-.1222,1.1249;-.4882,-1.3131,1.1366;-.9332,-.5278,-2.14;-1.2685,-.0164,-.3158;-2.7881,.0209,.1843;-.7689,1.4623,-.0184;3.4616,.1096,-.2513;4.1964,-1.1887,-.5542;2.7582,.644,-1.4898;4.4367,1.1518,.2899;1.2238,-1.4972,.5556;-3.7019,-1.0707,-.0598;-.787,2.0884,1.283;-4.6315,-.749,-1.2023;-1.9553,3.0321,1.4213;4.959,-1.0138,-1.3177;4.6949,-1.5842,.3316;3.5285,-1.9606,-.9402;3.4888,.8194,-2.2839;2.2512,1.5872,-1.2847;2.0178,-.0536,-1.882;4.9682,.7917,1.1722;5.1811,1.3853,-.4743;3.9328,2.084,.552;1.2227,-1.5843,-.5319;1.5653,-2.4473,.9656;-3.1539,-1.9966,-.2537;-4.2532,-1.2065,.8705;-.7952,1.3327,2.071;.1582,2.6237,1.3585;-4.0934,-.6608,-2.146;-5.3613,-1.5533,-1.3047;-5.179,.1771,-1.0235;-1.96,3.7838,.6315;-2.9115,2.51,1.4127;-1.8711,3.5552,2.3749; 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" 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.2554,-.1222,1.1249;-.4882,-1.3131,1.1366;-.9332,-.5278,-2.14;-1.2685,-.0164,-.3158;-2.7881,.0209,.1843;-.7689,1.4623,-.0184;3.4616,.1096,-.2513;4.1964,-1.1887,-.5542;2.7582,.644,-1.4898;4.4367,1.1518,.2899;1.2238,-1.4972,.5556;-3.7019,-1.0707,-.0598;-.787,2.0884,1.283;-4.6315,-.749,-1.2023;-1.9553,3.0321,1.4213;4.959,-1.0138,-1.3177;4.6949,-1.5842,.3316;3.5285,-1.9606,-.9402;3.4888,.8194,-2.2839;2.2512,1.5872,-1.2847;2.0178,-.0536,-1.882;4.9682,.7917,1.1722;5.1811,1.3853,-.4743;3.9328,2.084,.552;1.2227,-1.5843,-.5319;1.5653,-2.4473,.9656;-3.1539,-1.9966,-.2537;-4.2532,-1.2065,.8705;-.7952,1.3327,2.071;.1582,2.6237,1.3585;-4.0934,-.6608,-2.146;-5.3613,-1.5533,-1.3047;-5.179,.1771,-1.0235;-1.96,3.7838,.6315;-2.9115,2.51,1.4127;-1.8711,3.5552,2.3749; 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 2032 GEPOL Volume 2229.2379 GEPOL Surface-area 1141.4821 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.19802232 1719.31594174 -3761.51396406 -6234.11105469 2472.59709062 -0.01643933 -4079.14951517 2036.95149285 2.00257568 76.999928342668 76.999928342668 153.999856685335 -124.855095379890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.8147 -2420.0892 -2419.3338 -2103.1012 -524.4304 -524.4206 -281.2482 -281.2297 -281.1731 -280.7398 -279.2414 -279.2403 -279.2402 -279.1826 -279.0845 -219.3578 -218.6157 -217.9210 -184.3676 -163.6651 -163.5778 -163.4460 -162.9432 -162.8429 -162.6824 -162.2301 -162.0736 -162.0681 -134.1124 -134.0969 -134.0452 -32.6713 -31.5448 -26.1042 -25.2115 -24.3673 -23.8277 -22.9910 -22.1449 -21.8159 -21.7432 -20.6621 -20.1666 -19.9576 -18.0595 -17.3673 -17.1745 -16.2503 -16.0174 -15.5605 -15.3303 -14.9786 -14.7364 -14.6252 -14.4625 -14.3040 -13.6536 -13.3611 -13.2965 -13.2496 -13.0103 -12.9075 -12.7408 -12.4712 -12.4106 -12.1074 -11.7394 -11.6918 -11.5980 -11.4863 -11.2190 -10.8078 -10.4808 -9.8837 -9.2717 -9.0046 -8.5057 1.7853 2.5093 2.8457 3.1580 3.1980 3.5191 3.6370 3.7861 4.1158 4.3689 4.4400 4.6564 4.8327 4.8603 5.0054 5.0462 5.1193 5.2674 5.3340 5.4763 5.6611 5.7111 5.8042 5.9809 6.0673 6.2191 6.3699 6.4564 6.5989 6.6664 6.7278 6.7881 6.9432 7.2193 7.3057 7.4865 7.5648 7.7837 7.8249 8.2792 8.4295 8.4931 8.6218 8.6717 8.8972 8.9377 9.1072 9.3734 9.5547 9.7383 9.8439 10.0116 10.1956 10.3125 10.3561 10.6350 10.9343 11.2624 11.4691 11.5062 11.6061 11.7358 11.8472 12.1439 12.4272 12.6247 12.8093 13.0355 13.1393 13.3050 13.3259 13.4820 13.5784 13.6381 13.8030 13.9336 14.0449 14.1291 14.2014 14.3264 14.4870 14.6275 14.7486 14.7795 14.8553 14.9555 14.9973 15.1280 15.2290 15.4116 15.4623 15.5628 15.6051 15.8376 16.0097 16.1560 16.3087 16.3218 16.5263 16.6956 16.8454 17.0073 17.0418 17.2958 17.3116 17.4060 17.8354 17.9348 18.0458 18.1990 18.4988 18.6187 18.9375 19.0797 19.4864 19.5255 19.6500 19.9639 20.2344 20.4816 20.7258 20.8825 21.2099 21.7100 21.7874 21.9994 22.4462 22.5768 22.6256 22.9944 23.1212 23.5301 23.6703 23.9539 23.9683 24.2450 24.3366 24.5031 24.8286 24.9186 25.0023 25.4893 25.8060 25.8325 26.0551 26.2671 26.6804 26.9553 27.1585 27.2572 27.2957 27.4097 27.5533 27.9175 28.0138 28.1886 28.3576 28.5508 28.6035 28.7638 28.9220 29.1468 29.3268 29.7479 29.8024 29.9940 30.1255 30.2963 30.4596 30.5759 30.8469 30.9526 31.0146 31.6698 31.7287 31.8752 32.1385 32.2425 32.5082 32.6626 32.7529 33.0828 33.1192 33.3926 33.4833 33.7175 33.9976 34.1549 34.3763 34.5166 34.6456 34.9134 35.1362 35.1793 35.2961 35.4126 35.5245 35.9143 36.0642 36.2062 36.3139 36.7574 37.0575 37.2282 37.3592 37.9965 38.1665 38.2601 38.7512 38.8773 39.0171 39.2170 39.4582 39.6273 39.6947 40.0397 40.4225 40.5203 40.5772 41.0254 41.2100 41.3372 41.4592 41.4996 41.6467 41.7469 41.9164 42.0793 42.2011 42.3359 42.3918 42.6865 42.7340 42.9473 43.0123 43.2211 43.3446 43.5875 43.7316 43.7634 43.9817 44.1066 44.2976 44.5008 44.5736 44.6835 44.7209 44.9240 45.0308 45.2054 45.4274 45.4979 45.5085 45.8431 45.9942 46.0576 46.1503 46.4608 46.6870 46.7299 46.9256 47.0050 47.2365 47.3306 47.5137 47.7744 47.9925 48.2544 48.5051 48.6102 48.7717 48.8429 49.3009 49.3231 49.8063 50.2959 50.3663 50.6290 51.2196 51.3305 51.7661 51.9567 52.1047 52.2502 52.5730 52.9593 53.2897 53.6835 54.0373 54.2896 54.5222 54.6669 54.8868 55.0701 55.2618 55.7117 55.7907 56.0716 56.3739 56.7225 57.1183 57.2861 57.3335 57.5684 58.0864 58.4080 58.5777 58.9357 59.5036 59.7163 59.9546 60.2302 60.3729 60.8916 61.2200 61.2778 61.5501 61.8196 62.3859 62.8479 63.0646 63.3035 63.5101 64.1562 64.3351 65.1068 65.1932 65.4259 66.2449 66.4338 66.8529 66.9650 67.3380 67.9428 68.2637 68.5654 69.2105 69.6209 70.0361 70.2520 70.6962 71.0289 71.1120 71.3293 71.5155 71.6436 71.7653 72.1033 72.2524 72.5092 72.5893 72.8974 73.0078 73.5275 73.5865 73.7073 74.2444 74.7548 75.2481 75.4880 75.6777 76.2613 76.3398 76.9277 77.1172 77.4446 77.5279 77.7663 77.8508 78.3404 78.9258 79.0555 79.1114 79.2661 79.6846 79.7549 80.2285 80.4386 80.5670 80.6461 80.8117 81.1176 81.4082 81.5128 81.5973 81.9005 82.3166 82.6556 82.7285 83.0968 83.5485 83.8950 84.0654 84.2422 84.5811 84.7071 84.8152 85.0085 85.2280 85.4742 85.5299 85.6855 85.8184 86.1070 86.1607 86.2843 86.5165 86.7063 86.8928 86.9251 87.2312 87.2766 87.6749 88.0069 88.4335 88.6808 88.7612 88.9971 89.1664 89.7910 89.8223 89.8975 90.1097 90.2394 90.2857 90.6119 90.7212 91.2523 91.5011 92.0119 92.3196 92.6224 92.8376 93.0211 93.0821 93.4101 93.6483 93.7420 94.0580 94.2014 94.4865 94.6389 94.7869 94.8702 95.1282 95.3982 96.0668 96.8466 97.1758 97.3177 97.3931 97.5260 97.9267 98.0001 98.3266 98.4641 98.8023 98.8337 99.1329 99.2516 99.5070 99.7024 100.4776 100.6500 100.7647 100.9829 101.0360 101.1546 101.4834 101.4945 101.8037 101.8462 102.1433 102.2425 102.6753 102.8576 103.3336 103.4091 103.8723 104.3022 104.5933 104.7431 105.1561 105.2105 105.4924 105.6067 105.6594 105.9288 106.1671 106.3946 106.7724 107.2626 107.3315 107.6454 107.7915 108.0551 108.5277 108.7218 108.7826 109.1312 109.6999 109.9265 110.1173 110.5020 110.8245 110.9185 110.9828 111.0969 111.6196 111.8244 111.9175 112.4384 112.6188 112.8657 112.9636 113.2112 113.5282 113.6102 113.7159 113.9837 114.2324 114.2869 114.4527 114.7328 114.7897 114.9923 115.0286 115.1991 115.8317 116.0066 116.1557 116.4040 116.4661 116.7876 117.2479 117.4609 117.6237 117.8486 118.0899 118.2328 118.3046 118.5289 118.8762 119.0767 119.2210 119.4606 119.7205 119.9335 121.1879 121.4000 121.6145 122.0806 122.5314 122.5793 122.7077 122.8093 122.9338 123.2862 123.7738 124.2856 126.0932 126.3120 126.9898 127.2991 127.3680 127.8802 128.2442 128.4412 128.7146 128.9153 129.2080 129.2436 129.4586 129.5853 129.6724 129.7583 130.5961 131.2269 131.3272 132.0050 133.0803 133.1461 133.2618 133.3413 133.5451 133.6608 133.7931 133.9659 134.3855 134.5238 134.6387 134.6952 134.9008 135.0212 135.1550 136.4574 136.7037 138.1307 138.3345 138.3458 141.2516 141.5102 141.7731 142.4178 142.5011 142.7940 143.3455 143.4583 143.5510 143.6600 144.5933 144.8607 144.9405 145.1057 145.2968 145.5695 145.9074 146.3280 147.0361 147.1693 147.4201 147.6996 147.9657 148.1803 148.3078 148.4220 148.5419 148.6569 148.7568 148.7806 149.0809 149.3866 149.6121 149.9975 150.1281 150.3859 150.4825 150.5766 150.7601 151.0683 151.9149 152.1357 153.6234 153.6651 153.7935 154.0141 154.4141 154.4881 155.0996 155.3972 155.6920 155.8935 156.5144 156.6105 156.8391 157.7046 157.9907 158.0843 158.1215 158.3490 158.5245 159.7379 159.9149 160.4283 161.0020 162.0160 163.2024 166.3403 167.1027 168.0827 168.6423 171.1610 174.4587 179.4587 181.8355 182.8497 185.6463 186.0443 187.0008 187.3067 187.6138 187.9436 188.7985 189.4968 189.6857 190.1353 190.7260 191.1659 191.4091 191.7787 192.6949 193.2078 193.8765 195.1999 195.9860 198.2104 198.8802 200.0264 202.6074 211.1500 218.9433 231.5233 246.2652 247.4642 248.6544 250.3562 254.9712 258.1196 259.4294 260.9854 264.3428 433.2104 523.5807 528.5858 542.5750 620.3815 629.0120 636.2295 637.1182 645.8565 646.3390 646.4017 646.5398 650.7133 1202.2055 1203.8942 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 33 34 35 S S S P O O C 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 H H -0.184047 -0.166064 -0.440399 0.646513 -0.349628 -0.331586 0.197667 -0.319446 -0.326869 -0.292811 -0.109299 0.030381 0.049265 -0.235044 -0.247658 0.100297 0.098641 0.096843 0.103898 0.095073 0.089012 0.103938 0.097564 0.104235 0.122810 0.156877 0.086354 0.110699 0.092454 0.097420 0.076234 0.093291 0.089036 0.087965 0.082765 0.093623 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 S S S P O O C 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 H H 16.1840 16.1661 16.4404 14.3535 8.3496 8.3316 5.8023 6.3194 6.3269 6.2928 6.1093 5.9696 5.9507 6.2350 6.2477 0.8997 0.9014 0.9032 0.8961 0.9049 0.9110 0.8961 0.9024 0.8958 0.8772 0.8431 0.9136 0.8893 0.9075 0.9026 0.9238 0.9067 0.9110 0.9120 0.9172 0.9064 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 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 1.0000 1.0000 -0.1840 -0.1661 -0.4404 0.6465 -0.3496 -0.3316 0.1977 -0.3194 -0.3269 -0.2928 -0.1093 0.0304 0.0493 -0.2350 -0.2477 0.1003 0.0986 0.0968 0.1039 0.0951 0.0890 0.1039 0.0976 0.1042 0.1228 0.1569 0.0864 0.1107 0.0925 0.0974 0.0762 0.0933 0.0890 0.0880 0.0828 0.0936 2.2074 2.2899 2.0169 5.4322 2.0919 2.0980 3.8651 3.9282 3.9343 3.8669 3.9825 3.8515 3.8294 3.9377 3.9669 1.0042 1.0125 1.0011 1.0093 1.0136 1.0174 1.0117 1.0042 1.0107 1.0318 0.9979 1.0106 0.9934 1.0113 0.9966 1.0202 1.0074 1.0039 1.0041 1.0144 1.0061 2.2074 2.2899 2.0169 5.4322 2.0919 2.0980 3.8651 3.9282 3.9343 3.8669 3.9825 3.8515 3.8294 3.9377 3.9669 1.0042 1.0125 1.0011 1.0093 1.0136 1.0174 1.0117 1.0042 1.0107 1.0318 0.9979 1.0106 0.9934 1.0113 0.9966 1.0202 1.0074 1.0039 1.0041 1.0144 1.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9794 1.0469 1.0912 0.9819 1.8306 1.1514 1.2108 0.8319 0.8292 0.9524 0.9537 0.9391 0.9808 0.9921 0.9867 0.9849 0.9938 0.9848 0.9906 0.9779 0.9903 0.9600 0.9619 0.9762 0.9831 0.9783 0.9759 0.9784 0.9770 0.9827 0.9848 0.9898 0.9901 0.9893 0.9861 0 6 0 10 1 3 1 10 2 3 3 4 3 5 4 11 5 12 6 7 6 8 6 9 7 15 7 16 7 17 8 18 8 19 8 20 9 21 9 22 9 23 10 24 10 25 11 13 11 26 11 27 12 14 12 28 12 29 13 30 13 31 13 32 14 33 14 34 14 35 -0.018308729 -2042.216331050606 8.98880 -8.94408 0.04472 6.45730 -6.61815 -0.16085 -0.98781 1.96864 0.98083 0.99493 2.52892