Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 36 S S O N N N N 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 H 1 1 2 3 3 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 5 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.3619,.1332,1.328;3.7242,1.0312,-.9612;.2894,-.8454,1.6815;1.0524,-.841,-.4398;-3.1323,.4005,-1.1139;-4.7647,.9631,.4443;3.3215,-2.8768,-1.8841;-1.8462,-.0174,-1.1734;-1.2311,-.2095,.0404;-1.2563,-.188,-2.5387;2.3713,-1.2713,-.0494;-3.5426,.5327,.1258;.0806,-.6496,.4887;3.3429,-.159,.2253;-.605,1.0969,-3.0482;-5.3219,.951,1.7797;4.0308,.0558,1.3797;-5.8808,-.3994,2.1971;4.8746,1.1964,1.3109;2.8943,-2.1781,-1.0781;4.807,1.8206,.105;-.5484,-1.018,-2.5657;-2.0661,-.4695,-3.2133;2.2838,-1.8601,.8678;.9242,-.5252,-1.3877;-1.3292,1.9112,-3.0842;-.2144,.9522,-4.0556;.2222,1.4204,-2.414;-5.4041,1.0619,-.3307;-4.5596,1.2891,2.4861;-6.1072,1.7056,1.8067;3.9367,-.5811,2.2484;-5.115,-1.176,2.1922;-6.287,-.3393,3.2074;-6.6856,-.7123,1.5312;5.5013,1.5357,2.123;5.3346,2.7069,-.2153; 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 1209 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 897 ENuc 1886.5994949201 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 3.473e-05 Time for diagonalization 0.332 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.176 sec Total time needed 0.511 sec 16 16 8 7 7 7 7 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 1 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.3619,.1332,1.328;3.7242,1.0312,-.9612;.2894,-.8454,1.6815;1.0524,-.841,-.4398;-3.1323,.4005,-1.1139;-4.7647,.9631,.4443;3.3215,-2.8768,-1.8841;-1.8462,-.0174,-1.1734;-1.2311,-.2095,.0404;-1.2563,-.188,-2.5387;2.3713,-1.2713,-.0494;-3.5426,.5327,.1258;.0806,-.6496,.4887;3.3429,-.159,.2253;-.605,1.0969,-3.0482;-5.3219,.951,1.7797;4.0308,.0558,1.3797;-5.8808,-.3994,2.1971;4.8746,1.1964,1.3109;2.8943,-2.1781,-1.0781;4.807,1.8206,.105;-.5484,-1.018,-2.5657;-2.0661,-.4695,-3.2133;2.2838,-1.8601,.8678;.9242,-.5252,-1.3877;-1.3292,1.9112,-3.0842;-.2144,.9522,-4.0556;.2222,1.4204,-2.414;-5.4041,1.0619,-.3307;-4.5596,1.2891,2.4861;-6.1072,1.7056,1.8067;3.9367,-.5811,2.2484;-5.115,-1.176,2.1922;-6.287,-.3393,3.2074;-6.6856,-.7123,1.5312;5.5013,1.5357,2.123;5.3346,2.7069,-.2153; 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" 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.3619,.1332,1.328;3.7242,1.0312,-.9612;.2894,-.8454,1.6815;1.0524,-.841,-.4398;-3.1323,.4005,-1.1139;-4.7647,.9631,.4443;3.3215,-2.8768,-1.8841;-1.8462,-.0174,-1.1734;-1.2311,-.2095,.0404;-1.2563,-.188,-2.5387;2.3713,-1.2713,-.0494;-3.5426,.5327,.1258;.0806,-.6496,.4887;3.3429,-.159,.2253;-.605,1.0969,-3.0482;-5.3219,.951,1.7797;4.0308,.0558,1.3797;-5.8808,-.3994,2.1971;4.8746,1.1964,1.3109;2.8943,-2.1781,-1.0781;4.807,1.8206,.105;-.5484,-1.018,-2.5657;-2.0661,-.4695,-3.2133;2.2838,-1.8601,.8678;.9242,-.5252,-1.3877;-1.3292,1.9112,-3.0842;-.2144,.9522,-4.0556;.2222,1.4204,-2.414;-5.4041,1.0619,-.3307;-4.5596,1.2891,2.4861;-6.1072,1.7056,1.8067;3.9367,-.5811,2.2484;-5.115,-1.176,2.1922;-6.287,-.3393,3.2074;-6.6856,-.7123,1.5312;5.5013,1.5357,2.123;5.3346,2.7069,-.2153; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 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 2099 GEPOL Volume 2355.5776 GEPOL Surface-area 1268.1887 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1633.85639160 1886.59949492 -3520.45588652 -5987.23543317 2466.77954666 -0.03740829 -3262.72550402 1628.86911242 2.00306180 84.000020268009 84.000020268009 168.000040536019 -119.649835705199 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2421.4046 -2421.3065 -522.7081 -393.5739 -393.2677 -392.8605 -392.1509 -283.0339 -282.6083 -282.4297 -281.2405 -281.1493 -280.9008 -280.6431 -280.5516 -280.3939 -279.9794 -279.8668 -279.7680 -279.3321 -279.2575 -219.9132 -219.8223 -164.2135 -164.1318 -164.0974 -164.0617 -164.0167 -163.9447 -32.0252 -30.3872 -29.3197 -28.5514 -28.2487 -27.5516 -25.3381 -24.9478 -24.6035 -23.7645 -23.3602 -22.7978 -22.3113 -20.8853 -20.4315 -19.6788 -19.2103 -18.7890 -18.4404 -18.2240 -17.8803 -17.3403 -17.1006 -16.1490 -15.8542 -15.3385 -15.1701 -14.9040 -14.8090 -14.7721 -14.3194 -14.2903 -13.9877 -13.6298 -13.5800 -13.4693 -13.3296 -13.2654 -13.0312 -12.8052 -12.6765 -12.4423 -12.3111 -12.1459 -12.0040 -11.9163 -11.6973 -10.9646 -10.8515 -10.3203 -10.0357 -9.8529 -9.4802 -9.0857 -7.9681 0.7804 1.0842 2.2193 2.5438 2.7146 2.8153 3.0006 3.1988 3.4649 3.6155 3.8646 4.1012 4.1896 4.3970 4.4231 4.4381 4.5303 4.7639 4.9810 4.9976 5.1040 5.3203 5.4424 5.6378 5.7794 5.8267 5.8764 6.0298 6.2505 6.4120 6.5217 6.6653 6.8645 6.9452 7.1168 7.2661 7.4783 7.5046 7.7459 7.8543 7.9485 8.0740 8.2269 8.3438 8.3745 8.5023 8.6208 8.6557 8.7850 8.9407 9.0874 9.2507 9.4358 9.5978 9.8436 9.9028 9.9750 10.2857 10.3441 10.4253 10.6097 10.7677 10.8977 11.0564 11.1536 11.4458 11.4845 11.7086 11.7370 11.8119 12.0249 12.1109 12.2773 12.3753 12.4851 12.5891 12.7844 12.8497 12.9686 13.0682 13.2397 13.3458 13.4696 13.5371 13.6177 13.7512 13.7824 13.9448 14.0710 14.2028 14.2238 14.3251 14.3868 14.6230 14.6332 14.7974 14.8504 14.9039 15.0244 15.1666 15.2821 15.3471 15.3848 15.6457 15.7578 15.9149 16.1575 16.2420 16.4270 16.5796 16.6893 16.7446 16.8079 17.0359 17.2327 17.5027 17.6133 17.6941 17.7732 17.8499 18.0559 18.1441 18.2633 18.4465 18.5142 18.8507 18.9323 19.1254 19.2448 19.4124 19.5007 19.6688 19.8161 20.0741 20.2432 20.4391 20.5434 20.7630 20.9177 21.0181 21.2731 21.3447 21.4944 21.8308 21.9483 21.9760 22.1980 22.4652 22.5784 22.6844 22.8882 23.0764 23.3328 23.6452 23.9923 24.1437 24.2752 24.4700 24.7092 24.7809 24.9131 25.2400 25.3801 25.8254 26.0598 26.1368 26.2329 26.5038 26.6820 26.7348 26.9035 27.1361 27.2666 27.6277 27.7094 27.9382 28.0077 28.3064 28.3183 28.4549 28.5340 28.6327 28.7556 28.8411 29.1981 29.4505 29.4642 29.7312 29.9904 30.0045 30.2066 30.3852 30.5779 30.7274 30.8127 31.0243 31.2576 31.4378 31.6436 31.8090 32.1058 32.3984 32.4442 32.7331 32.7977 32.9021 33.0463 33.2959 33.3265 33.6624 33.6885 34.1142 34.3865 34.5074 34.7029 34.9351 35.1596 35.2122 35.2754 35.2879 35.5733 35.8240 35.9338 36.2248 36.2701 36.5789 36.6672 36.8255 37.0960 37.3071 37.4862 37.5829 37.6634 37.8781 38.2159 38.2987 38.4431 38.8161 38.9171 39.1435 39.1794 39.4342 39.6166 39.9919 40.1532 40.2901 40.5158 40.7155 40.7914 40.8739 41.1121 41.2338 41.4644 41.6491 41.8917 42.0512 42.1208 42.2425 42.3121 42.5369 42.7078 42.8472 42.8720 43.0204 43.2701 43.3296 43.5197 43.7021 43.7995 43.8749 44.0496 44.1263 44.2176 44.2677 44.3191 44.6255 44.7729 44.8554 44.9759 45.1334 45.2124 45.5134 45.7741 45.9177 46.0226 46.1316 46.3276 46.5045 46.7923 46.9365 47.0928 47.3210 47.6280 47.7664 47.9383 48.2061 48.7998 48.8165 49.0693 49.3064 49.3739 49.5453 49.9192 50.1217 50.5229 50.6742 50.7714 51.3859 51.4072 51.7532 51.8529 52.0819 52.3245 52.5311 52.6354 52.7735 52.9520 53.2437 53.3874 53.4913 53.5636 53.8571 54.1768 54.7150 54.8956 55.1050 55.4429 55.6084 55.9854 56.1913 56.3459 56.7166 56.8898 57.1087 57.2428 57.8035 57.9496 57.9998 58.5070 58.7072 59.0783 59.3334 59.7114 59.7806 59.9424 60.2784 60.5879 60.7605 61.0553 61.2742 61.5096 61.8082 61.9435 62.2370 62.8551 63.0577 63.1508 63.5566 64.2900 64.3667 64.5868 65.1621 65.5636 65.6692 66.0287 66.3125 66.4830 66.9592 67.6693 68.0784 68.2568 68.4633 68.7354 69.4990 69.6735 70.0112 70.2860 70.4366 70.5054 70.8845 71.2455 71.4490 71.7643 72.0611 72.0937 72.4181 72.5142 72.8307 73.0657 73.2971 73.5364 73.6239 73.7922 74.1058 74.2010 74.3905 74.6117 74.8547 75.0729 75.2949 75.5015 75.8615 76.1281 76.2887 76.3095 76.5523 77.0626 77.3849 77.6339 78.0295 78.2181 78.6303 78.6743 79.1099 79.4234 79.5576 79.6103 79.9073 80.0277 80.3130 80.6756 80.8059 80.9721 81.1457 81.2684 81.6231 81.8193 81.9903 82.1559 82.2243 82.2564 82.5323 82.7171 83.0099 83.2318 83.2962 83.5068 83.6111 83.8148 84.0645 84.2014 84.4457 84.4995 84.6736 84.9404 85.1462 85.2053 85.5427 85.7761 85.7935 86.0237 86.1203 86.3092 86.3255 86.6202 86.8525 87.0688 87.4154 87.5140 87.6610 87.7409 88.0139 88.1162 88.1897 88.3610 88.4745 88.5465 88.6705 88.9639 89.0023 89.1326 89.3301 89.3919 89.5425 89.7126 89.8190 89.9154 90.0632 90.2004 90.2972 90.5509 90.6178 90.7007 90.8609 90.9432 91.0738 91.4464 91.5409 91.8885 92.0707 92.2860 92.3522 92.5334 92.7571 92.8820 92.9736 93.3562 93.6587 93.7833 94.0815 94.2095 94.4143 94.6707 94.7690 95.1647 95.2548 95.3954 95.7262 95.8243 95.9295 96.0553 96.3164 96.4789 96.8108 97.0603 97.1550 97.3930 97.5052 97.6471 98.1462 98.3083 98.3869 98.6061 98.8341 99.1292 99.3121 99.4167 99.8313 100.0452 100.3012 100.4715 100.7593 100.8554 101.0541 101.3322 101.5222 101.5789 101.6678 101.8945 102.1564 102.2623 102.7078 102.7412 102.9761 103.3168 103.5222 103.7590 103.9710 104.1140 104.4460 104.6393 105.0172 105.0765 105.3562 105.4403 105.5405 106.1785 106.1883 106.3103 106.5179 106.6213 107.0219 107.2436 107.4245 107.6827 107.9494 108.1816 108.3896 108.4601 108.5954 108.7555 109.0116 109.2634 109.4267 109.5362 109.9252 110.0555 110.2028 110.2991 110.5155 110.7410 110.9196 111.1178 111.1493 111.4978 111.7786 111.9873 112.3038 112.4507 112.5011 112.7089 112.8803 113.0966 113.4399 113.6299 113.9378 114.2847 114.3440 114.4785 114.5331 114.8329 114.9727 115.0838 115.3806 115.4887 115.7012 116.2779 116.3073 116.4478 116.6144 117.0024 117.5015 117.7465 118.0283 118.2795 118.5641 118.6960 119.2330 119.3864 119.5382 119.6657 119.9281 119.9921 120.2233 120.5629 120.7554 121.1794 121.3005 121.4791 121.9626 122.1046 122.3967 122.7670 123.1127 123.4685 123.5617 123.7082 124.0487 124.5568 124.8836 125.1952 125.7213 126.1059 126.6695 126.8454 126.9131 127.0697 127.3816 127.5985 127.7433 128.0317 128.6508 128.9022 129.3621 129.5665 130.0061 130.1673 130.5451 130.8813 131.0530 131.6302 131.6545 132.2515 132.8056 132.9980 133.2074 133.4805 133.8927 134.5653 134.9050 135.0852 135.2422 135.3633 135.9289 136.0566 136.2344 136.2712 136.4234 136.5150 136.9572 137.3377 137.9645 138.3322 138.6996 138.9222 139.1492 139.5339 140.2120 140.5146 140.6310 141.0911 141.6956 141.8929 142.1096 142.3266 142.4442 142.7830 143.1806 143.4284 143.5218 143.7225 143.9200 144.4119 144.8411 145.1122 145.3803 145.4430 145.8773 146.4997 146.5664 146.7743 146.8212 147.2303 147.5854 147.9341 148.2743 148.4264 148.6105 148.8072 149.1638 149.2696 149.4836 149.7475 150.2027 150.7653 150.8146 151.5790 151.8482 151.8936 152.2114 152.9649 153.2408 153.7172 154.1094 154.3993 154.7838 155.0320 155.2699 155.8342 155.8835 156.4413 156.9789 157.2733 157.4824 157.6435 157.9906 158.3493 158.4707 158.8138 158.9420 159.4109 159.6610 159.9031 159.9758 161.8027 162.2021 162.9798 163.7031 164.4125 166.1768 167.4650 169.6282 170.6067 171.7262 173.1244 173.6013 175.6368 177.3468 178.0714 181.2238 181.9719 185.7451 186.8093 186.9217 187.3639 187.4454 188.5774 189.9929 190.1645 190.5508 194.1012 194.4590 195.8117 199.5227 204.7797 206.2870 245.2000 245.5022 260.8280 261.1057 261.7453 262.5025 560.4719 560.9800 612.3929 623.1888 627.2577 632.1331 633.4652 636.2422 638.9482 639.8490 640.3322 641.6686 643.2407 643.8553 646.0881 646.7454 876.7476 887.4645 902.0697 902.9206 1199.7478 -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 36 S S O N N N N 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 H 0.005819 0.042339 -0.523269 -0.224034 -0.388182 -0.200022 -0.092663 0.089759 -0.092649 -0.126778 0.296295 0.232288 0.383915 -0.015708 -0.250305 -0.018215 -0.217952 -0.228507 -0.186966 -0.199991 -0.157296 0.076762 0.085654 0.135087 0.203231 0.093139 0.098364 0.072522 0.173637 0.085515 0.100720 0.162665 0.077495 0.089868 0.087459 0.165134 0.164870 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 S S O N N N N 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 H 15.9942 15.9577 8.5233 7.2240 7.3882 7.2000 7.0927 5.9102 6.0926 6.1268 5.7037 5.7677 5.6161 6.0157 6.2503 6.0182 6.2180 6.2285 6.1870 6.2000 6.1573 0.9232 0.9143 0.8649 0.7968 0.9069 0.9016 0.9275 0.8264 0.9145 0.8993 0.8373 0.9225 0.9101 0.9125 0.8349 0.8351 16.0000 16.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 1.0000 0.0058 0.0423 -0.5233 -0.2240 -0.3882 -0.2000 -0.0927 0.0898 -0.0926 -0.1268 0.2963 0.2323 0.3839 -0.0157 -0.2503 -0.0182 -0.2180 -0.2285 -0.1870 -0.2000 -0.1573 0.0768 0.0857 0.1351 0.2032 0.0931 0.0984 0.0725 0.1736 0.0855 0.1007 0.1627 0.0775 0.0899 0.0875 0.1651 0.1649 2.6934 2.7641 1.9955 3.2230 3.0083 3.1978 3.1074 3.9712 3.6111 3.9157 3.7629 4.2036 4.1716 3.7022 3.9084 3.8943 3.9701 3.9131 3.9799 4.0661 4.0012 1.0155 1.0235 1.0360 0.9965 1.0078 1.0050 1.0115 1.0160 1.0013 0.9989 1.0009 1.0110 1.0094 1.0045 0.9935 0.9945 2.6934 2.7641 1.9955 3.2230 3.0083 3.1978 3.1074 3.9712 3.6111 3.9157 3.7629 4.2036 4.1716 3.7022 3.9084 3.8943 3.9701 3.9131 3.9799 4.0661 4.0012 1.0155 1.0235 1.0360 0.9965 1.0078 1.0050 1.0115 1.0160 1.0013 0.9989 1.0009 1.0110 1.0094 1.0045 0.9935 0.9945 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1714 1.2901 1.2279 0.1100 1.2964 1.8781 0.9031 1.2682 0.9515 1.3498 1.5650 1.2694 0.9003 0.9524 3.0509 1.5154 0.9492 0.9947 0.9238 1.0141 0.9893 0.8805 0.9551 0.9667 1.5665 0.9905 0.9941 0.9874 0.9530 0.9941 0.9855 1.2771 0.9565 0.9833 0.9898 0.9924 1.6749 0.9670 0.9466 0 8 0 11 1 13 1 16 1 20 2 12 3 10 3 12 3 24 4 7 4 11 5 11 5 15 5 28 6 19 7 8 7 9 8 12 9 14 9 21 9 22 10 13 10 19 10 23 13 16 14 25 14 26 14 27 15 17 15 29 15 30 16 18 16 31 17 32 17 33 17 34 18 20 18 35 20 36 -0.016940058 -1633.873331654423 -19.45469 17.64414 -1.81055 5.30165 -3.49684 1.80481 -0.43337 0.74926 0.31589 2.57589 6.54739