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 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.2444,1.9537,-.6866;.4921,-.7525,-1.3462;-.7715,.0734,.0905;-2.1365,-.7201,-.1333;-.226,.0805,1.4684;.2607,2.7929,-.2385;.8279,-2.2661,-.4683;-3.1018,-.8503,.9406;1.2503,2.9691,-1.1985;1.8879,-2.3243,.4289;.4237,3.2925,1.0487;.0282,-3.3803,-.6968;-2.9089,-2.1501,1.6775;2.4159,3.6427,-.8631;2.1491,-3.5109,1.0978;1.5936,3.9622,1.3751;.2965,-4.5619,-.021;2.5894,4.1353,.4229;1.355,-4.6279,.8745;-3.0394,.0017,1.621;-4.0767,-.8107,.4565;1.1136,2.5836,-2.2004;2.5057,-1.4531,.6011;-.3547,3.1646,1.7889;-.7967,-3.3272,-1.3952;-1.9362,-2.1967,2.1669;-3.6753,-2.2395,2.4489;-3.007,-3.0068,1.0105;3.189,3.7775,-1.608;2.9743,-3.5611,1.7961;1.727,4.3483,2.3772;-.3253,-5.4305,-.1946;3.5014,4.6568,.6834;1.562,-5.5516,1.3992; 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 1102 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 832 ENuc 1872.1144260942 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 8.071e-06 Time for diagonalization 0.269 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.416 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.2444,1.9537,-.6866;.4921,-.7525,-1.3462;-.7715,.0734,.0905;-2.1365,-.7201,-.1333;-.226,.0805,1.4684;.2607,2.7929,-.2385;.8279,-2.2661,-.4683;-3.1018,-.8503,.9406;1.2503,2.9691,-1.1985;1.8878,-2.3243,.4289;.4237,3.2925,1.0487;.0282,-3.3803,-.6968;-2.9089,-2.1501,1.6775;2.4159,3.6427,-.8631;2.1491,-3.5109,1.0978;1.5936,3.9622,1.3751;.2965,-4.5619,-.021;2.5894,4.1353,.4229;1.355,-4.6279,.8745;-3.0394,.0017,1.621;-4.0767,-.8107,.4565;1.1136,2.5836,-2.2004;2.5057,-1.4531,.6011;-.3547,3.1646,1.7889;-.7967,-3.3272,-1.3952;-1.9362,-2.1967,2.1669;-3.6753,-2.2395,2.4489;-3.007,-3.0068,1.0105;3.189,3.7775,-1.608;2.9743,-3.5611,1.7961;1.727,4.3483,2.3772;-.3253,-5.4305,-.1946;3.5014,4.6568,.6834;1.562,-5.5516,1.3992; 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" 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.2444,1.9537,-.6866;.4921,-.7525,-1.3462;-.7715,.0734,.0905;-2.1365,-.7201,-.1333;-.226,.0805,1.4684;.2607,2.7929,-.2385;.8279,-2.2661,-.4683;-3.1018,-.8503,.9406;1.2503,2.9691,-1.1985;1.8879,-2.3243,.4289;.4237,3.2925,1.0487;.0282,-3.3803,-.6968;-2.9089,-2.1501,1.6775;2.4159,3.6427,-.8631;2.1491,-3.5109,1.0978;1.5936,3.9622,1.3751;.2965,-4.5619,-.021;2.5894,4.1353,.4229;1.355,-4.6279,.8745;-3.0394,.0017,1.621;-4.0767,-.8107,.4565;1.1136,2.5836,-2.2004;2.5057,-1.4531,.6011;-.3547,3.1646,1.7889;-.7967,-3.3272,-1.3952;-1.9362,-2.1967,2.1669;-3.6753,-2.2395,2.4489;-3.007,-3.0068,1.0105;3.189,3.7775,-1.608;2.9743,-3.5611,1.7961;1.727,4.3483,2.3772;-.3253,-5.4305,-.1946;3.5014,4.6568,.6834;1.562,-5.5516,1.3992; 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 1998 GEPOL Volume 2203.8835 GEPOL Surface-area 1187.0634 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.90718805 1872.11442609 -3703.02161415 -6240.14715925 2537.12554510 -0.02496322 -3656.64789608 1825.74070803 2.00282980 81.000004185498 81.000004185498 162.000008370996 -123.391205250440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.9675 -2420.9214 -2102.7870 -524.4874 -522.7429 -281.2543 -280.9088 -280.8880 -280.0308 -280.0252 -280.0141 -280.0077 -279.9122 -279.9093 -279.8782 -279.8776 -279.8720 -279.8713 -279.2588 -219.5135 -219.4664 -184.1040 -163.8207 -163.7746 -163.7340 -163.6914 -163.6023 -163.5494 -133.8441 -133.8301 -133.7801 -32.3301 -29.9406 -27.0973 -27.0735 -25.1824 -24.7798 -24.0213 -23.7732 -23.7700 -22.8647 -22.3302 -20.5959 -19.7255 -19.7139 -19.3948 -19.1106 -18.1762 -17.0835 -16.9972 -16.2115 -15.8819 -15.6145 -15.4040 -15.3678 -15.1261 -14.9874 -14.3940 -14.3321 -14.3250 -14.0724 -13.8911 -13.6809 -13.4215 -12.9945 -12.8680 -12.7146 -12.1419 -12.1321 -12.0701 -11.9138 -11.8153 -11.5670 -11.0666 -10.9524 -9.9524 -9.7770 -9.5759 -9.5391 -9.5033 -9.1225 0.7231 1.2027 1.4420 1.4925 2.1542 2.3224 3.1566 3.3506 3.5541 3.9295 4.0558 4.2373 4.3744 4.5325 4.5813 4.7643 4.8537 5.1758 5.3703 5.4013 5.5030 5.6364 5.6757 5.7903 5.9175 6.0347 6.2000 6.2645 6.3135 6.5709 6.9045 7.0471 7.0827 7.3707 7.5122 7.7018 7.8963 7.9965 8.1444 8.3189 8.3538 8.4420 8.5653 8.6282 8.7638 8.8275 8.8483 9.0252 9.0391 9.1258 9.2896 9.4400 9.5467 9.7046 9.7961 9.9928 10.2561 10.5205 10.6444 10.8083 11.0591 11.2260 11.3154 11.3792 11.4896 11.6551 11.7884 11.8375 11.9880 12.1697 12.3041 12.4458 12.5787 12.7338 12.8104 12.8345 13.0565 13.2489 13.4918 13.5451 13.6837 13.7688 13.9008 13.9855 14.0145 14.1098 14.1972 14.2863 14.4255 14.6363 14.7070 14.7446 15.0078 15.0896 15.1600 15.2705 15.3108 15.6803 15.8266 15.8692 15.9530 15.9670 16.0916 16.2529 16.4163 16.5461 16.6396 16.9017 17.0718 17.1650 17.3508 17.4918 17.8816 18.0228 18.1994 18.6078 18.7595 18.9855 19.1363 19.3558 19.4425 19.5053 19.7341 19.9813 20.2886 20.5524 20.6383 20.8948 21.0117 21.1431 21.4091 21.6508 21.7267 21.8720 21.9063 22.0863 22.1743 22.2366 22.3424 22.4713 22.8442 22.9785 23.0017 23.0606 23.4503 23.7277 23.8488 24.0131 24.0767 24.2817 24.4417 24.7592 25.1368 25.1958 25.3806 25.4822 25.8892 26.0359 26.2690 26.3560 26.5177 26.8256 27.0942 27.3227 27.5071 27.5810 28.0066 28.2816 28.3569 28.6046 28.6816 28.7709 28.9763 29.1168 29.3894 29.4048 29.4918 29.7145 29.7976 30.0375 30.2710 30.4523 30.6202 30.8577 31.1367 31.3295 31.3666 31.4773 31.9406 32.0651 32.1743 32.3094 32.6445 32.8840 32.9183 33.2465 33.4704 33.6245 33.6546 34.0545 34.2297 34.3769 34.5749 34.9151 35.0447 35.1047 35.3155 35.5349 35.6586 35.8406 35.8938 36.1520 36.4309 36.6349 36.7749 37.0177 37.1366 37.2834 37.5739 37.6249 37.8853 38.0539 38.1041 38.2553 38.4288 38.4776 38.6526 38.8202 38.9163 39.1244 39.2273 39.3812 39.5470 39.5686 39.6770 39.8811 40.1174 40.5780 40.6770 41.0609 41.2982 41.3597 41.4496 41.6140 41.7872 41.9253 42.1616 42.3026 42.4374 42.6528 42.9455 42.9711 43.1997 43.2773 43.4270 43.4578 43.5863 43.8896 44.0785 44.3142 44.5988 44.6741 44.7109 45.1039 45.2436 45.4126 45.4881 45.7187 45.9972 46.1489 46.1996 46.3747 46.5003 46.5898 46.7482 47.0684 47.2346 47.5477 47.7633 47.8762 47.9040 48.1779 48.4088 48.7560 48.9334 49.0083 49.2192 49.3889 49.6654 50.1405 50.2198 50.3743 50.7410 50.9637 51.4793 51.6091 51.6791 52.0434 52.2342 52.4701 53.0938 53.2121 53.2440 53.5964 53.6756 54.1252 54.3104 54.3646 54.4876 54.7869 55.2781 55.4895 55.5447 55.7837 55.9131 56.0507 56.9133 57.1312 57.2773 57.3331 57.4575 57.4757 57.5484 57.7181 57.9471 58.2761 58.6324 59.0025 59.4507 59.6707 60.0089 60.3620 60.9856 61.8501 62.1945 62.6936 62.7302 63.0562 63.4010 63.6543 63.8090 63.8796 64.1745 64.4351 64.8704 65.0630 65.2166 65.3100 65.4162 65.9287 66.1427 66.3596 66.8086 67.0827 67.2282 67.4369 67.4652 67.8090 67.9764 68.3701 69.0642 69.2276 69.4644 70.1804 70.6817 71.6311 71.6690 71.8056 71.9808 72.1635 72.9841 73.7809 74.2027 74.6057 74.7418 74.8396 74.9125 75.1266 76.1505 76.2761 76.3920 76.6385 76.8399 76.8919 77.2774 77.3418 77.4885 77.5412 77.7414 78.1040 78.2736 78.3645 78.6161 78.7493 78.8514 79.1781 79.2243 79.4557 79.4848 79.7696 80.1853 80.2530 80.6611 80.9078 81.2206 81.4499 81.5999 81.8752 81.9406 82.2619 82.4884 82.6676 82.9301 83.1906 83.4919 83.5769 83.6978 84.1382 84.2651 84.6582 84.7391 84.8488 85.1741 85.2280 85.2774 85.4230 85.5424 85.8529 85.9261 86.0279 86.1697 86.3408 86.4168 86.5897 86.7208 86.9264 87.3831 87.4214 87.5171 87.6887 87.8188 88.0965 88.1814 88.8383 89.0126 89.0501 89.1026 89.2376 89.2991 89.4079 89.5051 89.5910 89.8452 90.0617 90.1777 90.2741 90.6787 90.8350 90.9222 91.1143 91.3029 91.7242 92.4357 92.5114 92.9104 93.0419 93.1076 93.1746 93.4792 93.4988 93.5912 93.6793 93.7365 93.8126 94.0262 94.3268 94.7355 94.8300 94.9768 95.0345 95.8812 95.9910 96.0431 96.2058 96.9601 97.0119 97.1785 97.2229 97.4171 97.5362 97.6249 98.1098 98.5229 98.5839 98.6945 99.0948 99.2369 99.3725 99.6380 100.2556 100.6687 100.6896 100.7624 101.1550 101.6390 101.9507 102.0296 102.3578 102.5124 102.5471 102.6892 103.0573 103.6342 103.7124 105.0117 105.4288 105.4438 105.5020 105.5123 105.5882 105.6222 105.8190 105.8882 105.9657 106.4582 106.6544 107.0094 107.1179 107.2734 107.4129 107.4431 107.4859 107.5341 107.5968 107.6587 107.7149 108.4904 108.5941 108.9237 108.9855 109.1952 109.2977 109.5209 109.5975 109.6896 110.1130 110.7450 111.3418 111.8284 112.0734 112.1168 112.9297 113.0371 113.1104 113.5779 114.0988 114.2712 114.4116 114.7176 114.7790 114.9687 115.1462 115.2465 115.2857 116.3167 116.4657 116.9965 117.1210 117.1446 117.2758 117.5821 117.6196 117.9842 118.4395 118.5121 118.6531 118.6932 118.9125 119.1575 119.2263 119.4557 119.5506 119.8300 120.2846 120.3182 120.3913 120.5491 121.1192 121.2071 121.3373 121.6566 121.6872 121.8692 121.9775 122.5149 122.7858 125.1986 125.2379 126.4332 126.4567 126.8021 127.0724 128.3188 128.5532 128.5677 128.6784 128.7289 129.1992 129.2147 129.4536 129.8161 129.9627 130.0314 130.2766 131.1813 131.3250 131.8297 131.8507 132.4916 132.5312 133.0190 133.0463 133.2419 133.5163 133.9243 134.0713 134.5741 134.7310 135.2361 135.2524 136.6690 137.7538 137.7838 137.9308 138.0285 138.3832 138.4220 138.4613 141.2549 141.3412 141.8347 142.0735 143.1216 143.2547 143.6440 143.8696 143.8797 144.1497 144.2380 144.2543 144.3315 144.5509 145.8389 146.3089 146.3581 146.8385 147.6176 147.8141 148.1118 148.1816 148.3588 148.3896 148.4369 148.6003 148.7297 149.0883 150.2510 150.3332 150.3442 150.5714 150.8428 150.9244 152.1369 152.3214 153.8422 154.1250 154.4208 154.5731 155.9699 156.5520 156.5622 156.7694 157.2335 157.3478 158.1619 158.9504 159.0100 161.4648 162.7978 164.6122 164.6865 165.0295 166.7104 167.3345 167.3898 168.5622 170.5421 170.8225 171.1041 175.1885 176.1279 176.7431 177.5208 181.7183 181.8876 183.0837 185.0869 186.1231 187.3109 187.9685 188.4347 189.1856 189.3170 189.8063 190.0885 191.0209 192.0839 192.5299 192.6827 196.6820 196.7616 197.9570 199.0967 212.7940 217.9898 235.6048 247.8036 248.3882 256.1660 257.5484 261.2533 262.6063 446.9737 541.3677 541.7254 613.6389 615.1952 628.9018 629.2360 633.6831 633.8023 634.4288 634.5848 635.7853 636.1214 636.3734 646.7836 656.2668 656.3584 1195.4036 1203.1594 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 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.144882 -0.143903 0.694861 -0.356634 -0.600032 0.101060 0.138638 0.047343 -0.139455 -0.164631 -0.145153 -0.168539 -0.254072 -0.161630 -0.146192 -0.154765 -0.150584 -0.129995 -0.132273 0.097619 0.107498 0.142627 0.142688 0.141232 0.142782 0.085326 0.104657 0.087231 0.158975 0.159741 0.159553 0.159605 0.160605 0.160700 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 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 16.1449 16.1439 14.3051 8.3566 8.6000 5.8989 5.8614 5.9527 6.1395 6.1646 6.1452 6.1685 6.2541 6.1616 6.1462 6.1548 6.1506 6.1300 6.1323 0.9024 0.8925 0.8574 0.8573 0.8588 0.8572 0.9147 0.8953 0.9128 0.8410 0.8403 0.8404 0.8404 0.8394 0.8393 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 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 -0.1449 -0.1439 0.6949 -0.3566 -0.6000 0.1011 0.1386 0.0473 -0.1395 -0.1646 -0.1452 -0.1685 -0.2541 -0.1616 -0.1462 -0.1548 -0.1506 -0.1300 -0.1323 0.0976 0.1075 0.1426 0.1427 0.1412 0.1428 0.0853 0.1047 0.0872 0.1590 0.1597 0.1596 0.1596 0.1606 0.1607 2.3112 2.2982 5.4216 2.0908 1.9875 3.6885 3.6650 3.8533 3.9401 3.9750 3.9605 3.9340 3.9227 3.9339 3.9070 3.9175 3.9057 3.8873 3.8921 1.0028 0.9929 1.0052 1.0053 1.0069 1.0095 1.0153 1.0097 1.0025 0.9896 0.9889 0.9892 0.9893 0.9883 0.9886 2.3112 2.2982 5.4216 2.0908 1.9875 3.6885 3.6650 3.8533 3.9401 3.9750 3.9605 3.9340 3.9227 3.9339 3.9070 3.9175 3.9057 3.8873 3.8921 1.0028 0.9929 1.0052 1.0053 1.0069 1.0095 1.0153 1.0097 1.0025 0.9896 0.9889 0.9892 0.9893 0.9883 0.9886 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1374 0.9052 1.1344 0.9146 1.1681 1.8320 0.8444 1.3613 1.3651 1.3703 1.3406 0.9680 0.9890 0.9762 1.4341 0.9788 1.4295 0.9824 1.4309 0.9824 1.4214 0.9906 0.9861 0.9833 0.9874 1.4096 0.9789 1.4013 0.9787 1.4014 0.9786 1.4093 0.9801 0.9761 0.9766 0 2 0 5 1 2 1 6 2 3 2 4 3 7 5 8 5 10 6 9 6 11 7 12 7 19 7 20 8 13 8 21 9 14 9 22 10 15 10 23 11 16 11 24 12 25 12 26 12 27 13 17 13 28 14 18 14 29 15 17 15 30 16 18 16 31 17 32 18 33 -0.017045152 -1830.924233205582 -0.87401 0.76655 -0.10746 -8.03911 7.50984 -0.52927 9.31295 -9.20642 0.10652 0.55047 1.39919