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:2.1153,.0729,-.9418;.0749,-1.6742,.5967;-1.6021,-.0657,-1.9036;-1.3022,-.2308,-.0043;-2.4842,-.7896,.915;-.8995,1.1319,.7352;3.5232,.0548,.2505;4.1073,1.4605,.1354;3.0528,-.1988,1.6747;4.5596,-.9782,-.17;1.3129,-1.5208,-.7358;-3.7376,-.0972,1.0824;-.5849,2.3645,.0649;-4.7922,-.6384,.1491;-1.7962,3.2588,-.0205;4.4324,1.6863,-.8821;3.3889,2.2231,.4409;4.9801,1.5475,.7857;2.2741,.5022,1.9756;3.8959,-.0823,2.3609;2.6665,-1.2094,1.808;4.1637,-1.9948,-.1485;4.9357,-.7835,-1.1747;5.409,-.9527,.5175;.825,-1.7549,-1.6816;2.0366,-2.3138,-.5443;-4.0183,-.2606,2.1228;-3.6093,.9792,.946;.2055,2.8248,.6576;-.1791,2.1625,-.9266;-4.5632,-.4158,-.8924;-4.9066,-1.7172,.2592;-5.7503,-.1759,.39;-2.5779,2.8144,-.6377;-2.2091,3.4779,.9648;-1.5107,4.2065,-.4796; 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 1724.0798589904 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 1.627e-04 Time for diagonalization 0.250 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.135 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:2.1153,.0729,-.9418;.0749,-1.6742,.5967;-1.6021,-.0657,-1.9036;-1.3022,-.2308,-.0043;-2.4842,-.7896,.915;-.8995,1.1319,.7352;3.5232,.0548,.2505;4.1073,1.4605,.1354;3.0528,-.1988,1.6747;4.5596,-.9782,-.17;1.3129,-1.5208,-.7358;-3.7376,-.0972,1.0824;-.5849,2.3645,.0649;-4.7922,-.6384,.1491;-1.7962,3.2588,-.0205;4.4324,1.6863,-.8821;3.3889,2.2231,.4409;4.9801,1.5475,.7857;2.2741,.5022,1.9756;3.8959,-.0823,2.3609;2.6665,-1.2094,1.808;4.1637,-1.9948,-.1485;4.9357,-.7835,-1.1747;5.409,-.9527,.5175;.825,-1.7549,-1.6816;2.0366,-2.3138,-.5443;-4.0183,-.2606,2.1228;-3.6093,.9792,.946;.2055,2.8248,.6576;-.1791,2.1625,-.9266;-4.5632,-.4158,-.8924;-4.9066,-1.7172,.2592;-5.7503,-.1759,.39;-2.5779,2.8144,-.6377;-2.2091,3.4779,.9648;-1.5107,4.2065,-.4796; 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:2.1153,.0729,-.9418;.0749,-1.6742,.5967;-1.6021,-.0657,-1.9036;-1.3022,-.2308,-.0043;-2.4842,-.7896,.915;-.8995,1.1319,.7352;3.5232,.0548,.2505;4.1073,1.4605,.1354;3.0528,-.1988,1.6747;4.5596,-.9782,-.17;1.3129,-1.5208,-.7358;-3.7376,-.0972,1.0824;-.5849,2.3645,.0649;-4.7922,-.6384,.1491;-1.7962,3.2588,-.0205;4.4324,1.6863,-.8821;3.3889,2.2231,.4409;4.9801,1.5475,.7857;2.2741,.5022,1.9756;3.8959,-.0823,2.3609;2.6665,-1.2094,1.808;4.1637,-1.9948,-.1485;4.9357,-.7835,-1.1747;5.409,-.9527,.5175;.825,-1.7549,-1.6816;2.0366,-2.3138,-.5443;-4.0183,-.2606,2.1228;-3.6093,.9792,.946;.2055,2.8248,.6576;-.1791,2.1625,-.9266;-4.5632,-.4158,-.8924;-4.9066,-1.7172,.2592;-5.7503,-.1759,.39;-2.5779,2.8144,-.6377;-2.2091,3.4779,.9648;-1.5107,4.2065,-.4796; 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 2035 GEPOL Volume 2203.8223 GEPOL Surface-area 1132.5520 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.19762406 1724.07985899 -3766.27748305 -6243.77289861 2477.49541556 -0.01732710 -4079.16075221 2036.96312815 2.00256975 76.999972278475 76.999972278475 153.999944556951 -124.859124261242 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 -2420.6548 -2420.1463 -2419.3038 -2103.0335 -524.3293 -524.2798 -281.2209 -281.1900 -281.0600 -280.7517 -279.2565 -279.2113 -279.2079 -279.1815 -279.1603 -219.2053 -218.6705 -217.8896 -184.3006 -163.5148 -163.4271 -163.2877 -163.0004 -162.8917 -162.7418 -162.1976 -162.0456 -162.0346 -134.0424 -134.0200 -133.9898 -32.5558 -31.4367 -26.1290 -25.2049 -24.2549 -23.7064 -23.0032 -22.2352 -21.8217 -21.7634 -20.7279 -20.2510 -19.7393 -17.9477 -17.3649 -17.0254 -16.2605 -15.8393 -15.6833 -15.1683 -14.9580 -14.7649 -14.6146 -14.3149 -14.0789 -13.7641 -13.5232 -13.3746 -13.1175 -13.0082 -12.8670 -12.7305 -12.4389 -12.3989 -11.9766 -11.7043 -11.6773 -11.5856 -11.5243 -11.3557 -10.8622 -10.4221 -9.6227 -9.1886 -8.9606 -8.5588 1.6827 2.8471 2.9897 3.1640 3.2432 3.4276 3.5945 3.8766 3.9737 4.3260 4.5038 4.6078 4.7153 4.9398 4.9469 5.0274 5.2901 5.2958 5.4705 5.5647 5.6423 5.8456 5.9020 5.9766 6.1648 6.2882 6.3679 6.4915 6.5630 6.6434 6.7163 6.8389 7.0103 7.2300 7.3850 7.5303 7.7693 7.8404 8.0972 8.1673 8.3359 8.5066 8.6689 8.9241 8.9372 9.1557 9.2657 9.5194 9.6703 9.7990 9.9293 10.0351 10.2686 10.3530 10.5402 10.5797 10.9291 11.2012 11.2570 11.4064 11.4852 11.9259 11.9863 12.3539 12.4588 12.4880 12.6104 12.8980 13.0643 13.2838 13.3813 13.4788 13.5093 13.7164 13.8003 13.9855 14.0549 14.2572 14.4751 14.5632 14.6071 14.7670 14.8215 14.8979 14.9593 14.9774 15.0626 15.2383 15.2708 15.4141 15.5196 15.6087 15.7125 15.7481 15.8304 16.0358 16.3072 16.4195 16.7501 16.8094 16.9782 17.0209 17.4227 17.4751 17.5791 17.7016 17.8552 18.1420 18.1847 18.3771 18.4754 18.5524 18.9957 19.2029 19.3622 19.4360 19.8744 20.3947 20.4764 20.6620 20.8554 21.3731 21.4487 21.4747 21.7439 22.0364 22.3537 22.4569 22.5791 22.7722 23.0219 23.1362 23.3471 23.6865 23.7474 24.0422 24.2274 24.4554 24.6210 24.7852 25.1230 25.2860 25.3962 25.6000 26.2354 26.3974 26.5817 26.7272 26.8885 26.9830 27.4234 27.5080 27.7409 27.7789 28.0055 28.3037 28.3418 28.5332 28.6829 28.7719 28.8902 28.9890 29.2633 29.6130 29.7556 29.9007 29.9476 30.1370 30.5181 30.7230 30.9287 31.0530 31.2561 31.5362 31.7461 31.8515 32.1179 32.2721 32.4734 32.6449 33.0543 33.2166 33.3654 33.5239 33.6245 33.7856 33.9760 34.2608 34.3546 34.5250 34.8688 35.0358 35.0748 35.1568 35.4537 35.5136 35.6102 36.0418 36.0997 36.2808 36.5168 36.5980 37.0344 37.3320 37.6903 37.9948 38.2463 38.3087 38.5495 38.7531 38.9265 39.1063 39.3143 39.5533 39.8315 39.8941 40.5968 40.7705 40.8893 41.1303 41.1986 41.3765 41.4595 41.6006 41.7433 41.9002 42.1808 42.2557 42.4393 42.4599 42.6881 42.7313 42.8728 42.9037 43.2357 43.2757 43.4205 43.5531 43.7543 43.9983 44.1159 44.2303 44.4168 44.5115 44.6346 44.8139 44.9475 45.0622 45.3512 45.4437 45.5323 45.6644 45.7588 45.9434 46.0670 46.3393 46.4601 46.5372 46.6924 46.8684 47.0532 47.1380 47.2363 47.5891 47.7138 47.8350 47.9140 48.4291 48.5329 48.7902 48.8666 49.2693 49.4287 49.5978 49.8536 50.5153 50.6410 50.8005 51.0222 51.3626 51.5560 51.9420 52.0722 52.5465 52.7635 52.8134 53.2850 53.6651 53.9000 54.1529 54.4751 54.5284 54.8561 55.3460 55.4186 55.8664 56.2820 56.3608 56.8242 56.9090 57.3171 57.6043 57.8717 58.0598 58.2617 58.4479 58.6919 59.1315 59.5183 59.6605 59.8208 60.0423 60.6400 60.7443 61.1254 61.3592 61.5565 61.9060 62.3985 62.6744 63.0469 63.1894 63.5949 63.8717 64.1381 64.3049 64.6863 65.1491 66.0487 66.4076 66.6284 66.7288 67.5260 67.7479 68.1626 68.4180 68.8673 69.3572 70.2379 70.5667 70.6908 70.9575 71.0661 71.2289 71.3728 71.6360 72.0482 72.0786 72.1702 72.8066 72.9756 73.0909 73.3610 73.5386 73.8835 74.3648 74.5090 74.5970 75.3588 75.5350 75.8943 76.2107 76.3665 76.9019 77.2846 77.4912 77.6674 77.8732 78.2914 78.5974 78.8993 78.9934 79.0744 79.4078 79.4414 79.8306 79.9596 80.1486 80.5733 80.8583 80.9799 81.1256 81.2615 81.4718 81.6127 81.7507 82.0906 82.2722 82.6310 83.1623 83.5844 83.9624 84.1644 84.4338 84.4700 84.5611 84.7819 85.2055 85.2836 85.3863 85.6533 85.7497 85.9044 86.0195 86.3520 86.3954 86.5222 86.8380 86.9708 87.3080 87.5292 87.8495 88.0144 88.2156 88.2345 88.5105 88.7544 89.2446 89.4176 89.5668 89.7019 89.9380 90.0528 90.2643 90.3909 90.4269 90.9344 91.2402 91.8550 92.4134 92.5053 92.6311 92.8047 93.0755 93.2155 93.4180 93.4747 93.6891 93.9325 93.9726 94.3225 94.5906 94.7394 94.9354 95.0465 95.7321 95.8822 96.7046 97.1281 97.2341 97.4094 97.7915 97.8313 98.0764 98.1638 98.3171 98.9558 99.0486 99.3191 99.5634 99.8657 100.0850 100.2800 100.4569 100.6150 100.8238 100.9897 101.0381 101.2954 101.6645 101.7569 101.8342 101.8758 102.4053 102.4511 103.1371 103.3479 103.5463 103.6586 104.3864 104.6114 104.9789 105.1883 105.2237 105.3304 105.7213 105.7998 106.0423 106.0625 106.3338 106.9664 107.2683 107.5957 107.6891 108.2062 108.3338 108.6473 108.9131 109.0049 109.2517 109.8718 110.2196 110.4243 110.5873 110.7996 110.9154 111.0894 111.2259 111.6539 111.8311 111.9339 112.0534 112.4313 112.8225 112.9898 113.2559 113.5140 113.7837 113.8620 114.0279 114.3365 114.4056 114.5221 114.6301 114.7580 114.9006 115.1709 115.4399 115.5569 115.7144 115.9654 116.1098 116.3780 116.5677 116.9742 117.2055 117.4135 117.6154 117.8814 118.0594 118.1028 118.4030 118.5059 119.0294 119.3073 119.7706 119.9067 120.1579 121.2023 121.5078 121.7334 121.9135 122.3708 122.6505 122.7834 122.9176 123.1245 123.3153 123.7598 124.5904 126.1917 126.3331 127.1662 127.3887 127.4654 128.1136 128.3746 128.5186 128.7538 128.8922 129.2444 129.3220 129.4469 129.5426 129.6746 129.7792 130.3341 131.3836 131.8520 132.1225 132.6814 133.1561 133.2041 133.4231 133.4988 133.5865 133.8610 133.9094 134.5153 134.5686 134.8436 134.9430 135.0194 135.1328 135.1638 136.4900 136.8190 138.2601 138.6411 138.7307 141.2188 141.4975 141.7028 142.4267 142.5945 143.0525 143.2358 143.3723 143.5245 144.2000 144.5456 144.7257 144.9556 145.0346 145.2719 145.4495 145.6190 146.0242 146.9538 147.2796 147.5169 147.7996 148.0853 148.2790 148.3780 148.4398 148.5989 148.6800 148.8205 148.8766 149.1588 149.3960 149.5049 150.0330 150.3501 150.5201 150.5504 150.7255 150.8208 151.0693 152.1212 152.4209 153.5540 153.7144 153.8273 154.2859 154.4963 155.0493 155.3704 155.7813 155.9612 156.2830 156.7225 156.7940 157.1032 157.5801 157.7549 158.0776 158.4120 158.4628 158.6370 159.6879 159.8482 160.3705 161.4388 162.7751 163.3262 165.5426 167.8277 168.6929 170.1125 170.6792 173.9427 178.1910 181.8212 182.5552 185.0611 186.3761 187.0165 187.1889 187.8351 188.3811 189.2711 189.3948 189.6615 190.2496 190.7987 191.1231 191.5209 191.8131 192.6222 193.8194 194.4680 195.3114 196.7776 197.5163 197.7436 200.2691 202.5077 211.4319 219.3703 230.8280 247.0022 247.3653 248.7194 250.8111 255.8969 257.7474 259.0514 261.5109 264.5501 433.1885 521.1854 529.3838 544.8676 620.3057 629.3201 636.7174 637.3163 645.8550 646.3221 646.3499 646.8758 650.8492 1201.7838 1204.5277 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 -0.176271 -0.154159 -0.457712 0.647347 -0.345451 -0.347237 0.195031 -0.295759 -0.325298 -0.320254 -0.148106 0.027178 0.068164 -0.237707 -0.261681 0.104858 0.105089 0.098649 0.098808 0.103723 0.092328 0.100806 0.097276 0.098774 0.159399 0.154037 0.105750 0.094985 0.104026 0.082089 0.075978 0.089039 0.093680 0.076947 0.092403 0.103270 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 16.1763 16.1542 16.4577 14.3527 8.3455 8.3472 5.8050 6.2958 6.3253 6.3203 6.1481 5.9728 5.9318 6.2377 6.2617 0.8951 0.8949 0.9014 0.9012 0.8963 0.9077 0.8992 0.9027 0.9012 0.8406 0.8460 0.8943 0.9050 0.8960 0.9179 0.9240 0.9110 0.9063 0.9231 0.9076 0.8967 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 -0.1763 -0.1542 -0.4577 0.6473 -0.3455 -0.3472 0.1950 -0.2958 -0.3253 -0.3203 -0.1481 0.0272 0.0682 -0.2377 -0.2617 0.1049 0.1051 0.0986 0.0988 0.1037 0.0923 0.1008 0.0973 0.0988 0.1594 0.1540 0.1057 0.0950 0.1040 0.0821 0.0760 0.0890 0.0937 0.0769 0.0924 0.1033 2.2369 2.3012 1.9714 5.4177 2.1122 2.0597 3.8597 3.8745 3.9316 3.9336 3.9854 3.9020 3.8110 3.9154 3.9501 1.0096 1.0086 1.0046 1.0127 1.0067 1.0029 1.0043 1.0135 1.0031 1.0197 1.0044 0.9924 0.9871 0.9915 1.0165 1.0207 1.0045 1.0085 1.0129 1.0021 1.0102 2.2369 2.3012 1.9714 5.4177 2.1122 2.0597 3.8597 3.8745 3.9316 3.9336 3.9854 3.9020 3.8110 3.9154 3.9501 1.0096 1.0086 1.0046 1.0127 1.0067 1.0029 1.0043 1.0135 1.0031 1.0197 1.0044 0.9924 0.9871 0.9915 1.0165 1.0207 1.0045 1.0085 1.0129 1.0021 1.0102 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9665 1.0563 1.1416 0.9848 1.7645 1.2008 1.1608 0.8542 0.8410 0.9360 0.9478 0.9576 0.9892 0.9911 0.9797 0.9947 0.9796 0.9897 0.9832 0.9920 0.9819 0.9575 0.9525 0.9681 0.9813 0.9893 0.9729 0.9745 0.9838 0.9828 0.9882 0.9837 0.9841 0.9933 0.9868 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 -0.018216436 -2042.215840495651 10.23418 -9.57809 0.65609 10.34211 -9.58842 0.75369 6.28949 -5.12007 1.16943 1.53820 3.90980