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:.1441,.8682,-1.0529;-1.0482,-2.094,-.4017;-.6998,-.2418,.5105;-2.1609,.3317,.7728;.1084,-.2651,1.7492;.3707,2.3992,-.172;.6136,-2.7304,-.3428;-3.1749,.4834,-.2403;-.5759,3.4087,-.309;1.0624,-3.3746,.8046;1.5,2.5881,.616;1.4272,-2.6285,-1.4651;-4.1649,1.5165,.2296;-.3904,4.6129,.3538;2.3384,-3.9182,.8241;1.6743,3.7941,1.2778;2.7029,-3.173,-1.4343;.7316,4.8052,1.1479;3.1582,-3.8173,-.2923;-2.72,.7861,-1.1864;-3.6639,-.4813,-.392;-1.4489,3.2589,-.931;.4208,-3.4594,1.6717;2.2382,1.803,.7103;1.0691,-2.132,-2.3574;-3.6894,2.4854,.3842;-4.938,1.6384,-.5296;-4.652,1.2144,1.1577;-1.1248,5.4007,.2485;2.691,-4.4235,1.7136;2.5495,3.9428,1.8961;3.3391,-3.094,-2.306;.8722,5.7449,1.6656;4.1527,-4.2445,-.273; 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 1861.8372698142 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 7.967e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.415 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:.1441,.8682,-1.0529;-1.0482,-2.094,-.4017;-.6998,-.2418,.5105;-2.1609,.3317,.7728;.1084,-.2651,1.7492;.3707,2.3992,-.172;.6136,-2.7304,-.3428;-3.1749,.4834,-.2403;-.5759,3.4087,-.309;1.0624,-3.3746,.8046;1.5,2.5881,.616;1.4272,-2.6285,-1.4651;-4.1649,1.5165,.2296;-.3904,4.6129,.3538;2.3384,-3.9182,.8241;1.6743,3.7941,1.2778;2.7029,-3.173,-1.4343;.7316,4.8052,1.1479;3.1582,-3.8173,-.2923;-2.72,.7861,-1.1864;-3.6639,-.4813,-.392;-1.4489,3.2589,-.931;.4208,-3.4594,1.6717;2.2382,1.803,.7103;1.0691,-2.132,-2.3574;-3.6894,2.4854,.3842;-4.938,1.6384,-.5296;-4.652,1.2144,1.1577;-1.1248,5.4007,.2485;2.691,-4.4235,1.7136;2.5495,3.9428,1.8961;3.3391,-3.094,-2.306;.8722,5.7449,1.6656;4.1527,-4.2445,-.273; 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:.1441,.8682,-1.0529;-1.0482,-2.094,-.4017;-.6998,-.2418,.5105;-2.1609,.3317,.7728;.1084,-.2651,1.7492;.3707,2.3992,-.172;.6136,-2.7304,-.3428;-3.1749,.4834,-.2403;-.5759,3.4087,-.309;1.0624,-3.3746,.8046;1.5,2.5881,.616;1.4272,-2.6285,-1.4651;-4.1649,1.5165,.2296;-.3904,4.6129,.3538;2.3384,-3.9182,.8241;1.6743,3.7941,1.2778;2.7029,-3.173,-1.4343;.7316,4.8052,1.1479;3.1582,-3.8173,-.2923;-2.72,.7861,-1.1864;-3.6639,-.4813,-.392;-1.4489,3.2589,-.931;.4208,-3.4594,1.6717;2.2382,1.803,.7103;1.0691,-2.132,-2.3574;-3.6894,2.4854,.3842;-4.938,1.6384,-.5296;-4.652,1.2144,1.1577;-1.1248,5.4007,.2485;2.691,-4.4235,1.7136;2.5495,3.9428,1.8961;3.3391,-3.094,-2.306;.8722,5.7449,1.6656;4.1527,-4.2445,-.273; 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 1960 GEPOL Volume 2184.8419 GEPOL Surface-area 1162.3190 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.90628243 1861.83726981 -3692.74355224 -6219.17467030 2526.43111806 -0.02871217 -3656.63332356 1825.72704113 2.00283681 80.999917166667 80.999917166667 161.999834333334 -123.390602536258 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 -2421.0200 -2420.9177 -2102.8341 -524.5815 -522.7522 -281.3344 -280.9626 -280.8966 -280.0619 -280.0387 -280.0365 -280.0059 -279.9301 -279.9101 -279.8978 -279.8903 -279.8826 -279.8701 -279.3348 -219.5670 -219.4618 -184.1477 -163.8741 -163.7893 -163.7684 -163.6852 -163.6542 -163.5484 -133.8986 -133.8757 -133.8132 -32.4235 -29.9976 -27.1204 -27.0794 -25.1452 -24.7823 -24.1215 -23.7955 -23.7764 -22.9221 -22.3344 -20.4936 -19.7486 -19.7216 -19.5805 -19.1289 -18.3482 -17.1443 -17.0673 -16.3091 -16.1438 -15.4607 -15.4309 -15.2930 -15.0938 -14.9369 -14.6272 -14.3566 -14.3235 -13.9922 -13.8391 -13.6037 -13.3182 -13.1711 -12.9436 -12.7145 -12.1996 -12.1556 -12.1235 -11.9479 -11.7616 -11.4761 -11.2695 -11.0353 -9.9670 -9.7727 -9.5862 -9.5454 -9.5354 -9.1268 0.7000 1.1882 1.4123 1.4875 2.0725 2.2826 3.0898 3.4241 3.5555 3.7804 4.1702 4.2808 4.3204 4.6423 4.7442 4.7977 4.8679 5.2153 5.3740 5.4230 5.4704 5.5404 5.6154 5.8598 5.9103 6.0777 6.1826 6.2465 6.4373 6.6147 6.7698 7.1169 7.2076 7.3147 7.5550 7.6820 7.8952 8.0298 8.0667 8.2643 8.3327 8.3944 8.5084 8.6538 8.7381 8.7655 8.8543 9.0026 9.1165 9.1326 9.2408 9.4989 9.5162 9.7502 10.0748 10.1313 10.2397 10.3495 10.5123 10.8106 11.0834 11.1440 11.2471 11.3358 11.4110 11.6377 11.6728 11.7736 11.9714 12.0681 12.2463 12.4637 12.5532 12.7060 12.8351 12.9897 13.1937 13.3701 13.5066 13.6631 13.7278 13.8638 13.9215 14.0339 14.0492 14.1045 14.2798 14.3601 14.5176 14.6417 14.6966 14.8065 14.8999 15.0631 15.1035 15.2779 15.4014 15.6419 15.7491 15.8086 15.8974 15.9657 16.0137 16.2272 16.3244 16.3988 16.6686 16.9106 17.1343 17.2637 17.5553 17.8936 17.9748 18.0867 18.2307 18.3076 18.7123 18.9313 19.0667 19.3485 19.5252 19.8002 19.8851 20.0056 20.1685 20.3532 20.5870 20.7812 20.8572 21.1748 21.3338 21.5563 21.5971 21.6517 21.8520 21.9746 22.0195 22.1372 22.2649 22.4420 22.6626 22.9289 23.0507 23.2259 23.4058 23.5591 23.7201 23.7842 23.9437 24.1064 24.2757 24.6733 25.1630 25.2762 25.3654 25.5218 25.5768 25.9759 26.0960 26.3277 26.4645 26.6474 26.9860 27.1586 27.4621 27.6941 27.9529 28.1764 28.3638 28.7334 28.7604 28.9704 29.0462 29.1084 29.1604 29.3167 29.4297 29.4670 29.7562 29.9173 30.0569 30.4312 30.4705 30.7070 30.9860 31.2219 31.3418 31.8152 31.9625 32.0118 32.1957 32.4957 32.5505 32.7305 32.9468 33.0092 33.1786 33.4287 33.6374 33.9030 34.0869 34.4575 34.5339 34.8371 34.9424 35.1427 35.2788 35.3340 35.5697 35.7490 35.8322 36.0586 36.2627 36.4421 36.6348 36.8274 37.1781 37.3153 37.4160 37.6180 37.8007 37.9690 38.0293 38.1759 38.4694 38.5151 38.7344 38.8517 39.0143 39.1727 39.3367 39.4141 39.5474 39.5826 39.7172 39.8756 40.0701 40.3508 40.4152 41.0692 41.2176 41.3416 41.5847 41.8359 41.8908 41.9149 42.0924 42.2530 42.4762 42.6606 42.7013 42.9245 42.9944 43.2511 43.4004 43.5644 43.6594 43.7720 44.1585 44.2716 44.3467 44.6402 44.7261 44.9170 45.1693 45.2845 45.4737 45.5795 45.9728 46.0319 46.1014 46.2866 46.4225 46.5041 46.6410 46.8480 47.0325 47.1439 47.2791 47.6668 47.8481 48.2893 48.3552 48.7596 48.8304 49.0990 49.2810 49.5158 49.6220 50.2120 50.2198 50.4253 50.7703 50.9079 51.2882 51.6369 51.9890 52.0896 52.2284 52.6434 52.7943 53.0001 53.4537 53.5178 53.5665 53.9248 54.2672 54.3990 54.4324 54.9203 55.0032 55.4470 55.4879 55.7543 56.1629 56.4945 56.9227 57.0491 57.2624 57.3407 57.4218 57.5134 57.5943 57.8149 58.1245 58.5814 58.9208 59.0146 59.7460 59.8215 60.1802 60.7244 61.1775 61.7054 62.2340 62.5740 62.8756 63.4589 63.5860 63.6701 63.7704 64.1205 64.2346 64.6210 64.8515 65.1136 65.1801 65.3467 65.5201 65.5634 66.2647 66.4674 66.6038 66.9472 67.2070 67.3781 67.4388 67.6175 67.8075 68.5801 68.6027 69.1905 69.5015 69.9449 70.6599 71.5807 71.6332 71.8370 71.9027 72.3292 72.8046 72.9295 74.0669 74.6739 74.7110 74.8002 75.2649 75.4615 75.8635 76.3002 76.3747 76.7370 76.8327 76.9312 77.1816 77.3373 77.4226 77.5404 77.8106 78.0120 78.3349 78.4536 78.7352 78.8031 78.9221 79.0102 79.1455 79.4407 79.5180 80.0435 80.1315 80.2946 80.5510 80.7410 81.2198 81.5437 81.6076 81.7780 81.8787 82.2119 82.3395 82.4068 82.6983 82.8350 83.2722 83.4505 83.8456 84.0146 84.1509 84.1709 84.4425 84.8337 84.9780 85.1631 85.2039 85.2431 85.3550 85.4801 85.7629 85.9209 85.9493 86.2687 86.3439 86.3786 86.4890 86.5778 86.9367 87.2032 87.5170 87.6248 87.7421 87.9803 88.1760 88.2602 88.7873 88.8706 89.0019 89.1495 89.1723 89.2529 89.2756 89.3035 89.5893 89.8235 90.0073 90.1749 90.2903 90.4692 90.8907 90.9268 91.1271 91.6738 91.7800 92.4112 92.9826 93.0195 93.0921 93.2457 93.4080 93.5005 93.5700 93.6167 93.6587 93.7061 93.9294 94.6598 94.7842 94.8476 95.0752 95.1079 95.8919 96.0099 96.0842 96.3869 96.9064 96.9551 97.1577 97.2664 97.3987 97.5313 97.6297 98.2316 98.4792 98.5333 99.0776 99.1687 99.3046 99.3839 99.6883 99.8318 100.6728 100.7530 101.2453 101.6356 101.8336 102.0410 102.2057 102.3793 102.5596 102.6125 102.8329 103.1279 103.6598 103.7019 105.2392 105.2794 105.4187 105.4453 105.4769 105.5227 105.6260 105.6683 105.8022 105.9053 106.3944 106.6506 107.0766 107.1478 107.2491 107.3303 107.4261 107.4998 107.5838 107.6256 107.7383 108.0074 108.4551 108.4861 108.7504 109.0019 109.2110 109.3432 109.4319 109.5662 109.6785 110.0422 110.4298 111.0904 111.7198 112.0700 112.1402 113.0470 113.0623 113.3600 113.5860 114.0100 114.2843 114.3929 114.6168 114.8910 115.0048 115.0126 115.2765 116.1515 116.3307 116.4408 116.9684 117.0401 117.1451 117.2144 117.5282 117.8152 118.1303 118.4282 118.4758 118.6372 118.7010 118.8327 119.1358 119.3231 119.4455 119.5161 120.1291 120.2527 120.3678 120.3723 120.6019 121.1250 121.2453 121.4259 121.6181 121.7157 122.0049 122.1721 122.4498 123.5305 125.1659 125.2953 126.3850 126.4462 126.5292 127.2099 128.4389 128.4971 128.6580 128.6891 128.7390 129.1735 129.2481 129.6963 129.9332 130.0155 130.0641 130.1860 131.2027 131.3136 131.8063 131.9603 132.4748 132.5722 132.9269 133.0173 133.0736 133.5757 133.9432 134.0742 134.2188 134.6681 135.2108 135.4486 136.3920 137.6958 137.7971 137.9040 138.0079 138.3871 138.4082 138.6103 140.7245 141.2747 141.5585 141.6651 142.9654 143.3763 143.5041 143.7250 143.8156 143.9080 144.2050 144.3100 144.5450 145.0140 146.2083 146.2705 146.4011 147.2061 147.7263 148.0609 148.1486 148.2764 148.3347 148.3695 148.4440 148.7344 148.8426 149.0504 150.0322 150.3097 150.4064 150.6499 150.8406 150.9020 150.9688 152.3446 153.3297 154.1836 154.4264 155.0589 156.2179 156.4936 156.5220 156.6416 157.1834 157.3035 158.2263 158.9596 159.0289 161.6449 162.6154 164.6263 164.7481 166.0523 166.7649 167.3140 167.3900 168.1145 170.1978 170.8647 170.8793 175.1341 175.8745 176.0928 179.8373 181.7336 181.8640 182.6806 184.5687 186.0021 187.1913 187.8104 188.4793 188.8766 189.6863 189.9226 190.1346 190.9108 191.4874 192.2033 192.6419 196.4794 197.1246 198.1297 201.0990 212.1997 218.0036 236.2313 248.0074 249.0170 255.4466 256.7096 261.0506 262.8430 444.9731 541.6811 542.5489 613.4289 614.0093 628.9559 629.2336 633.6402 633.7733 634.4159 634.5318 636.0218 636.0538 636.6850 646.4571 656.2587 656.3739 1195.3812 1203.8062 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 -0.169328 -0.169482 0.691872 -0.336452 -0.594822 0.116573 0.104800 -0.002321 -0.138675 -0.142779 -0.146309 -0.127568 -0.240893 -0.167818 -0.154569 -0.154346 -0.163436 -0.127496 -0.127256 0.114845 0.123302 0.152385 0.143426 0.142505 0.144158 0.085594 0.091008 0.094277 0.158857 0.159640 0.159502 0.159592 0.160425 0.160788 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 16.1693 16.1695 14.3081 8.3365 8.5948 5.8834 5.8952 6.0023 6.1387 6.1428 6.1463 6.1276 6.2409 6.1678 6.1546 6.1543 6.1634 6.1275 6.1273 0.8852 0.8767 0.8476 0.8566 0.8575 0.8558 0.9144 0.9090 0.9057 0.8411 0.8404 0.8405 0.8404 0.8396 0.8392 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 -0.1693 -0.1695 0.6919 -0.3365 -0.5948 0.1166 0.1048 -0.0023 -0.1387 -0.1428 -0.1463 -0.1276 -0.2409 -0.1678 -0.1546 -0.1543 -0.1634 -0.1275 -0.1273 0.1148 0.1233 0.1524 0.1434 0.1425 0.1442 0.0856 0.0910 0.0943 0.1589 0.1596 0.1595 0.1596 0.1604 0.1608 2.2810 2.2871 5.4336 2.1006 2.0222 3.7146 3.6989 3.8220 3.9275 3.9716 3.9638 3.9286 3.9625 3.9319 3.9196 3.9161 3.9365 3.8892 3.8869 0.9965 0.9909 0.9912 1.0046 1.0051 1.0035 1.0069 1.0050 1.0038 0.9908 0.9892 0.9892 0.9897 0.9884 0.9883 2.2810 2.2871 5.4336 2.1006 2.0222 3.7146 3.6989 3.8220 3.9275 3.9716 3.9638 3.9286 3.9625 3.9319 3.9196 3.9161 3.9365 3.8892 3.8869 0.9965 0.9909 0.9912 1.0046 1.0051 1.0035 1.0069 1.0050 1.0038 0.9908 0.9892 0.9892 0.9897 0.9884 0.9883 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0944 0.9278 1.1078 0.9170 1.1983 1.9188 0.8391 1.3627 1.3748 1.3693 1.3605 0.9793 0.9724 0.9735 1.4279 0.9721 1.4330 0.9807 1.4318 0.9812 1.4350 0.9745 0.9904 0.9832 0.9914 1.4103 0.9781 1.4013 0.9783 1.4032 0.9787 1.4092 0.9782 0.9768 0.9757 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 -0.016493482 -1830.922775910034 -3.93405 3.50769 -0.42636 7.72890 -7.10282 0.62608 0.03003 -1.43336 -1.40332 1.59470 4.05341