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:3.0016,.7656,.7309;.4991,.4704,-.9021;-2.5338,-.165,-2.0753;-1.4877,.0435,-.4733;-1.3564,-1.2313,.4848;-1.9823,1.1577,.5734;3.5533,-.9713,.3889;3.722,-1.1773,-1.112;4.9099,-1.0758,1.0807;2.5889,-1.9924,.9702;1.2117,.7064,.775;-2.4751,-2.0971,.7719;-2.6182,2.3828,.1611;-3.5166,-1.46,1.6592;-1.6819,3.3448,-.5298;4.1167,-2.1778,-1.3079;2.776,-1.0863,-1.6451;4.4198,-.4556,-1.5384;4.82,-.9769,2.1629;5.6103,-.3159,.7276;5.355,-2.0501,.8666;3.0073,-2.9926,.8356;2.4279,-1.8438,2.0389;1.6199,-1.983,.469;.853,-.0673,1.4501;.8915,1.6731,1.1627;-2.9153,-2.4361,-.1685;-2.0288,-2.9608,1.262;-3.4723,2.1462,-.4766;-3.0004,2.8162,1.0841;-4.2407,-2.2238,1.9459;-3.0776,-1.0595,2.5731;-4.0656,-.6649,1.1549;-2.2112,4.2846,-.6942;-.8015,3.5626,.0756;-1.355,2.9798,-1.5033; 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 1695.7047900165 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 1.573e-04 Time for diagonalization 0.251 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 0.386 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:3.0016,.7656,.7309;.4991,.4704,-.9021;-2.5338,-.165,-2.0753;-1.4877,.0435,-.4733;-1.3564,-1.2313,.4848;-1.9823,1.1577,.5734;3.5533,-.9713,.3889;3.722,-1.1773,-1.112;4.9099,-1.0758,1.0807;2.5889,-1.9924,.9702;1.2117,.7064,.775;-2.4751,-2.0971,.7719;-2.6182,2.3828,.1611;-3.5166,-1.46,1.6592;-1.6819,3.3448,-.5298;4.1167,-2.1778,-1.3079;2.776,-1.0863,-1.6451;4.4198,-.4556,-1.5384;4.82,-.9769,2.1629;5.6103,-.3159,.7276;5.355,-2.0501,.8666;3.0073,-2.9926,.8356;2.4279,-1.8438,2.0389;1.6199,-1.983,.469;.853,-.0673,1.4501;.8915,1.6731,1.1627;-2.9153,-2.4361,-.1685;-2.0288,-2.9608,1.262;-3.4723,2.1461,-.4766;-3.0004,2.8162,1.0841;-4.2407,-2.2238,1.9459;-3.0776,-1.0595,2.5731;-4.0656,-.6649,1.1549;-2.2112,4.2846,-.6942;-.8015,3.5626,.0756;-1.355,2.9798,-1.5033; 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:3.0016,.7656,.7309;.4991,.4704,-.9021;-2.5338,-.165,-2.0753;-1.4877,.0435,-.4733;-1.3564,-1.2313,.4848;-1.9823,1.1577,.5734;3.5533,-.9713,.3889;3.722,-1.1773,-1.112;4.9099,-1.0758,1.0807;2.5889,-1.9924,.9702;1.2117,.7064,.775;-2.4751,-2.0971,.7719;-2.6182,2.3828,.1611;-3.5166,-1.46,1.6592;-1.6819,3.3448,-.5298;4.1167,-2.1778,-1.3079;2.776,-1.0863,-1.6451;4.4198,-.4556,-1.5384;4.82,-.9769,2.1629;5.6103,-.3159,.7276;5.355,-2.0501,.8666;3.0073,-2.9926,.8356;2.4279,-1.8438,2.0389;1.6199,-1.983,.469;.853,-.0673,1.4501;.8915,1.6731,1.1627;-2.9153,-2.4361,-.1685;-2.0288,-2.9608,1.262;-3.4723,2.1462,-.4766;-3.0004,2.8162,1.0841;-4.2407,-2.2238,1.9459;-3.0776,-1.0595,2.5731;-4.0656,-.6649,1.1549;-2.2112,4.2846,-.6942;-.8015,3.5626,.0756;-1.355,2.9798,-1.5033; 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 2050 GEPOL Volume 2228.4387 GEPOL Surface-area 1158.9491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.19874336 1695.70479002 -3737.90353337 -6186.45505060 2448.55151723 -0.01669167 -4079.14417527 2036.94543191 2.00257901 77.000118424366 77.000118424366 154.000236848732 -124.854304789409 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 -2420.7321 -2420.2840 -2419.3687 -2103.0493 -524.3615 -524.3445 -281.2750 -281.1894 -281.1650 -280.8095 -279.2748 -279.2586 -279.2453 -279.2362 -279.1297 -219.2758 -218.8029 -217.9534 -184.3232 -163.5893 -163.4946 -163.3574 -163.1335 -163.0224 -162.8763 -162.2592 -162.1063 -162.1037 -134.0564 -134.0472 -134.0156 -32.5746 -31.4660 -26.1672 -25.1621 -24.2738 -23.7527 -23.2401 -22.2256 -21.8507 -21.7607 -20.8597 -20.1572 -19.8594 -17.7766 -17.3303 -16.9280 -16.3662 -15.9827 -15.6891 -15.3789 -14.8921 -14.7819 -14.6726 -14.6254 -14.3286 -14.0669 -13.4772 -13.2594 -13.0727 -13.0165 -12.8743 -12.5762 -12.4963 -12.3583 -12.1352 -11.7073 -11.7003 -11.6364 -11.4035 -11.1886 -10.8089 -10.5549 -9.6899 -9.4201 -9.1339 -8.6044 2.0111 2.3132 2.8959 3.0577 3.3117 3.4531 3.7583 3.8481 3.9270 4.1099 4.4213 4.5662 4.7559 4.9116 5.0009 5.0671 5.1143 5.2273 5.3359 5.4519 5.5165 5.6613 5.8627 5.9056 6.0257 6.1548 6.2702 6.4716 6.6927 6.7587 6.7893 6.9179 7.0109 7.2625 7.3550 7.5202 7.7053 7.8318 8.0826 8.1724 8.3157 8.5421 8.5971 8.6697 8.7951 9.1472 9.2780 9.3593 9.3713 9.6185 9.7134 9.9776 10.0962 10.3499 10.5439 10.6775 10.8234 10.9053 11.1739 11.3743 11.6109 11.7490 11.9394 12.2318 12.3777 12.5442 12.6275 12.9602 13.1232 13.2567 13.3020 13.3428 13.5245 13.5477 13.8042 13.8501 13.9936 14.0437 14.2087 14.2735 14.3645 14.5683 14.6711 14.7142 14.8686 14.9402 14.9953 15.0243 15.1425 15.2561 15.3746 15.4331 15.5339 15.7261 15.8160 15.9915 16.1421 16.1814 16.3028 16.4753 16.5232 16.7361 16.8537 17.1751 17.4183 17.5188 17.8165 18.0842 18.1682 18.3686 18.4925 18.7669 18.8722 19.0764 19.4454 19.7224 19.8884 20.0950 20.2723 20.7348 20.8325 21.1502 21.2700 21.3778 21.6065 21.9902 22.0692 22.5337 22.6496 23.1517 23.3156 23.4753 23.6151 23.7002 23.9555 24.1641 24.4894 24.5859 24.8605 25.0321 25.2853 25.4946 25.6388 25.9169 26.1160 26.4570 26.6100 26.7746 27.0227 27.1565 27.2179 27.5060 27.7335 27.9105 27.9763 28.1326 28.2377 28.5337 28.6165 28.8837 29.0602 29.0764 29.2778 29.5816 29.7996 29.9042 29.9999 30.4455 30.5047 30.7539 30.8061 31.0531 31.2976 31.6740 31.8140 32.0163 32.0928 32.2376 32.4372 32.5270 32.8577 32.9551 33.2653 33.4890 33.7680 33.9898 34.0908 34.2388 34.3442 34.4833 34.9166 35.0064 35.0699 35.1359 35.4074 35.5512 35.6103 35.7445 36.0472 36.7084 36.8216 37.0093 37.1272 37.2813 37.3346 37.6413 37.7812 37.9342 38.5023 38.6002 38.7349 38.9992 39.2112 39.6095 39.9153 40.0992 40.4279 40.5719 40.6724 40.8198 41.0526 41.3194 41.3727 41.5266 41.5433 41.7848 41.8687 42.0471 42.1615 42.2420 42.3591 42.5640 42.6214 42.8412 43.0028 43.1108 43.2118 43.4695 43.5870 43.7787 43.8531 44.0337 44.1229 44.2632 44.3592 44.4864 44.7193 44.8717 45.1269 45.2563 45.4329 45.5876 45.6420 45.7516 45.9272 46.0247 46.2405 46.4642 46.6794 46.9151 47.0407 47.1855 47.4041 47.5424 47.6301 47.8135 48.1747 48.2987 48.5774 48.7423 48.9627 49.0286 49.3846 49.5542 49.8735 50.1605 50.3025 50.6227 50.8290 50.8845 51.2439 51.4848 52.0039 52.2656 52.5421 52.7990 53.0850 53.5673 53.8895 54.1089 54.4787 54.6555 54.8124 55.0420 55.1432 55.2375 55.5371 55.7692 56.2477 56.7114 56.7703 57.0246 57.7658 57.8106 57.9703 58.1751 58.3961 58.7638 59.2614 59.5738 59.7600 60.3681 60.4704 60.6777 61.1472 61.5115 61.7600 61.8508 62.4075 62.7415 63.1713 63.3625 63.5852 63.8659 64.2251 64.6504 64.7660 65.1327 65.2828 65.9721 66.2889 66.8554 67.2796 67.9689 68.6522 68.8870 68.9829 69.3636 69.8609 70.1831 70.5144 70.8438 71.2357 71.3378 71.5033 71.7526 72.1466 72.3099 72.5115 72.9720 73.2750 73.6286 73.8275 74.0093 74.1564 74.3620 74.6007 74.7855 75.3051 75.5687 75.6924 75.8244 76.4448 76.6798 77.0552 77.3063 77.7577 77.9232 78.1594 78.3427 78.6033 79.1009 79.2608 79.4295 79.6693 79.7218 80.1397 80.3526 80.6844 80.7302 81.0161 81.1937 81.2478 81.4201 81.5661 81.9172 82.1383 82.7153 82.8196 82.8919 83.1475 83.6257 83.8062 84.0658 84.1591 84.2376 84.5537 84.8384 84.9940 85.0553 85.4366 85.5875 85.9764 86.0165 86.0683 86.3519 86.6240 86.8030 86.8314 87.2192 87.4455 87.9726 88.3267 88.4056 88.7554 88.8207 89.0430 89.2659 89.4674 89.4947 89.7626 90.1925 90.2634 90.4355 90.5084 90.7806 90.9414 91.1420 91.5520 91.8505 92.2218 92.4227 92.5913 92.7826 93.0617 93.2925 93.4106 93.7940 94.0503 94.1182 94.2954 94.6589 94.9439 94.9778 95.2611 95.6047 96.0544 96.7705 97.1884 97.3429 97.4713 97.6889 97.9191 98.0460 98.3966 98.4260 98.6199 99.0653 99.4645 99.9103 100.0909 100.1814 100.3777 100.4622 100.7003 100.8315 101.0429 101.0608 101.2661 101.5390 101.8529 102.0918 102.2995 102.4575 102.8057 102.9340 103.2822 103.3723 103.5496 104.1486 104.2057 104.8274 105.0534 105.2858 105.3431 105.5700 105.9614 106.3728 106.4955 106.5988 106.6739 106.8896 107.0522 107.5337 107.7655 108.1364 108.5541 108.7646 109.0697 109.1359 109.5667 109.8771 110.1167 110.3920 110.4890 110.9724 111.0477 111.2483 111.6869 111.9963 112.1438 112.1777 112.5145 112.6533 112.8310 113.3786 113.5352 113.7375 113.8698 114.0018 114.0258 114.1542 114.3876 114.5242 114.6591 114.7980 114.9450 115.4235 115.9030 116.0910 116.1290 116.3724 116.4427 116.6126 117.2073 117.3958 117.4656 117.5716 117.8547 118.0847 118.1506 118.2523 118.3622 118.7748 118.9690 119.5607 119.8675 120.0991 121.2716 121.5361 121.6201 122.3271 122.4659 122.5754 122.6546 122.7744 123.1888 123.5651 123.5815 124.0313 126.1579 126.3617 126.7220 126.9935 127.1904 127.5966 128.3214 128.4862 128.5148 128.7208 129.0533 129.1798 129.3666 129.4509 129.5360 129.9120 130.9090 131.6353 131.6730 132.0886 132.7016 133.1979 133.3564 133.4132 133.6823 133.7495 133.8576 134.0349 134.1535 134.3513 134.4384 134.6708 135.0191 135.0657 135.2964 136.7460 136.8573 138.1920 138.3489 138.7029 141.2467 141.3197 141.4786 142.2040 142.4753 142.4985 143.4426 143.6332 143.8644 143.9315 144.5718 144.9191 145.0414 145.2211 145.4390 145.6657 145.7233 146.5505 146.9858 147.0829 147.3486 148.1925 148.2945 148.3849 148.5533 148.6398 148.6996 148.7747 148.7961 148.9385 149.0782 149.2516 149.5714 149.8692 150.1743 150.2766 150.5430 150.7470 150.8002 150.9489 152.2599 152.3327 153.1364 153.4746 153.6444 153.7711 154.5833 154.9226 154.9938 155.4535 155.7181 155.9139 156.5772 156.7493 156.9607 157.3959 158.0562 158.0642 158.1637 158.3330 158.6366 159.7525 160.0461 160.4245 161.2871 162.3321 163.3274 165.8842 167.0941 168.3166 169.4703 171.8076 173.7041 178.8717 182.7856 183.0796 184.4656 185.5597 186.5537 186.9673 187.7988 188.4739 189.0118 189.3633 189.5736 189.8820 190.4127 190.8885 191.2096 191.3601 191.6736 192.1078 193.6157 195.3636 197.6964 198.3755 199.4216 200.4017 202.0248 212.4242 218.8901 230.0948 246.6958 247.3629 248.2719 250.0233 255.7244 256.8506 260.0349 261.8897 263.9734 432.5375 523.0767 530.7715 541.7764 619.7238 629.5422 636.2155 636.3668 645.7624 646.5177 646.7701 647.0266 650.7820 1203.1662 1204.0959 -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 -0.165650 -0.152408 -0.447686 0.631504 -0.337343 -0.348581 0.168623 -0.312535 -0.291780 -0.315316 -0.138819 0.022185 0.045312 -0.234820 -0.247576 0.098556 0.098805 0.097783 0.100900 0.103876 0.096522 0.106871 0.106424 0.083151 0.137598 0.158900 0.092358 0.103946 0.092831 0.107698 0.098602 0.088787 0.079536 0.103261 0.090330 0.078154 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 16.1657 16.1524 16.4477 14.3685 8.3373 8.3486 5.8314 6.3125 6.2918 6.3153 6.1388 5.9778 5.9547 6.2348 6.2476 0.9014 0.9012 0.9022 0.8991 0.8961 0.9035 0.8931 0.8936 0.9168 0.8624 0.8411 0.9076 0.8961 0.9072 0.8923 0.9014 0.9112 0.9205 0.8967 0.9097 0.9218 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 -0.1657 -0.1524 -0.4477 0.6315 -0.3373 -0.3486 0.1686 -0.3125 -0.2918 -0.3153 -0.1388 0.0222 0.0453 -0.2348 -0.2476 0.0986 0.0988 0.0978 0.1009 0.1039 0.0965 0.1069 0.1064 0.0832 0.1376 0.1589 0.0924 0.1039 0.0928 0.1077 0.0986 0.0888 0.0795 0.1033 0.0903 0.0782 2.2449 2.2956 2.0166 5.4055 2.1025 2.0540 3.8470 3.9323 3.8965 3.9221 4.0408 3.8771 3.8340 3.8931 3.9152 1.0037 1.0177 1.0120 1.0144 1.0060 1.0040 1.0054 1.0055 1.0185 1.0160 0.9961 1.0106 0.9898 1.0135 0.9904 1.0093 1.0071 1.0157 1.0125 1.0024 1.0166 2.2449 2.2956 2.0166 5.4055 2.1025 2.0540 3.8470 3.9323 3.8965 3.9221 4.0408 3.8771 3.8340 3.8931 3.9152 1.0037 1.0177 1.0120 1.0144 1.0060 1.0040 1.0054 1.0055 1.0185 1.0160 0.9961 1.0106 0.9898 1.0135 0.9904 1.0093 1.0071 1.0157 1.0125 1.0024 1.0166 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9487 1.0935 1.1215 0.9657 1.8306 1.1781 1.1264 0.8735 0.8592 0.9604 0.9461 0.9486 0.9837 0.9793 0.9897 0.9920 0.9875 0.9808 0.9786 0.9925 0.9909 0.9726 0.9592 0.9579 0.9956 0.9787 0.9605 0.9942 0.9758 0.9829 0.9860 0.9832 0.9860 0.9900 0.9805 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 -0.017932694 -2042.216676052476 8.87626 -8.99811 -0.12185 -5.57647 5.27706 -0.29942 10.92716 -9.08097 1.84620 1.87428 4.76405